# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TISG
_database_code_depnum_ccdc_archive 'CCDC 2328198'
loop_
_audit_author_name
_audit_author_address
'Elias Jesu Packiam'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H32 Cl2 S8 Ti2'
_chemical_formula_weight         707.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2520(10)
_cell_length_b                   14.4435(9)
_cell_length_c                   15.8065(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.075(2)
_cell_angle_gamma                90
_cell_volume                     3036.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    7228
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      25.4

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.264
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_process_details   
;   
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed micro focus tube'
_diffrn_measurement_device_type  'Bruker Apex5 D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103731
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.973
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7527
_reflns_number_gt                5533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+2.0325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7527
_refine_ls_number_parameters     574
_refine_ls_number_restraints     1044
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1582(3) 0.5201(2) 0.2380(3) 0.0505(8) Uani 0.9120(13) 1 d D U P A 1
C2 C 0.1900(3) 0.4681(2) 0.1784(2) 0.0496(9) Uani 0.9120(13) 1 d D U P A 1
C3 C 0.2964(3) 0.4620(2) 0.2167(2) 0.0438(7) Uani 0.9120(13) 1 d D U P A 1
C4 C 0.3297(2) 0.5121(2) 0.2995(2) 0.0396(7) Uani 0.9120(13) 1 d D U P A 1
C5 C 0.2437(3) 0.5484(2) 0.3121(2) 0.0450(8) Uani 0.9120(13) 1 d D U P A 1
C6 C 0.0511(3) 0.5479(3) 0.2207(4) 0.0917(16) Uani 0.9120(13) 1 d D U P A 1
H6A H 0.028945 0.590580 0.170824 0.138 Uiso 0.9120(13) 1 calc R U P A 1
H6B H 0.047184 0.577037 0.273938 0.138 Uiso 0.9120(13) 1 calc R U P A 1
H6C H 0.008958 0.494001 0.206362 0.138 Uiso 0.9120(13) 1 calc R U P A 1
C7 C 0.1247(4) 0.4377(3) 0.0845(3) 0.0898(15) Uani 0.9120(13) 1 d D U P A 1
H7A H 0.056896 0.429474 0.082008 0.135 Uiso 0.9120(13) 1 calc R U P A 1
H7B H 0.149523 0.380240 0.070337 0.135 Uiso 0.9120(13) 1 calc R U P A 1
H7C H 0.126049 0.484024 0.041446 0.135 Uiso 0.9120(13) 1 calc R U P A 1
C8 C 0.3609(4) 0.4201(3) 0.1699(3) 0.0727(11) Uani 0.9120(13) 1 d D U P A 1
H8A H 0.366514 0.462580 0.125153 0.109 Uiso 0.9120(13) 1 calc R U P A 1
H8B H 0.330988 0.363468 0.140856 0.109 Uiso 0.9120(13) 1 calc R U P A 1
H8C H 0.426619 0.407559 0.213572 0.109 Uiso 0.9120(13) 1 calc R U P A 1
C9 C 0.4362(3) 0.5292(3) 0.3585(3) 0.0649(10) Uani 0.9120(13) 1 d D U P A 1
H9A H 0.455583 0.590327 0.347389 0.097 Uiso 0.9120(13) 1 calc R U P A 1
H9B H 0.478783 0.484435 0.345274 0.097 Uiso 0.9120(13) 1 calc R U P A 1
H9C H 0.442973 0.523890 0.421008 0.097 Uiso 0.9120(13) 1 calc R U P A 1
C10 C 0.2438(4) 0.6147(2) 0.3849(3) 0.0765(12) Uani 0.9120(13) 1 d D U P A 1
H10A H 0.306438 0.610053 0.435047 0.115 Uiso 0.9120(13) 1 calc R U P A 1
H10B H 0.189444 0.599878 0.404936 0.115 Uiso 0.9120(13) 1 calc R U P A 1
H10C H 0.235435 0.676665 0.361401 0.115 Uiso 0.9120(13) 1 calc R U P A 1
C11 C 0.2367(4) 0.2016(3) 0.6459(3) 0.0723(12) Uani 0.9120(13) 1 d D U P A 1
C12 C 0.2512(3) 0.2962(3) 0.6559(2) 0.0600(10) Uani 0.9120(13) 1 d D U P A 1
C13 C 0.1582(3) 0.3408(2) 0.6139(2) 0.0502(8) Uani 0.9120(13) 1 d D U P A 1
C14 C 0.0854(3) 0.2722(3) 0.5745(3) 0.0580(9) Uani 0.9120(13) 1 d D U P A 1
C15 C 0.1347(4) 0.1848(3) 0.5959(3) 0.0723(11) Uani 0.9120(13) 1 d D U P A 1
C16 C 0.3161(6) 0.1305(5) 0.6939(5) 0.141(3) Uani 0.9120(13) 1 d D U P A 1
H16A H 0.289464 0.069440 0.676732 0.212 Uiso 0.9120(13) 1 calc R U P A 1
H16B H 0.373836 0.139207 0.677008 0.212 Uiso 0.9120(13) 1 calc R U P A 1
H16C H 0.335318 0.137837 0.758247 0.212 Uiso 0.9120(13) 1 calc R U P A 1
C17 C 0.3478(4) 0.3458(5) 0.7091(3) 0.112(2) Uani 0.9120(13) 1 d D U P A 1
H17A H 0.336546 0.411489 0.704657 0.168 Uiso 0.9120(13) 1 calc R U P A 1
H17B H 0.369560 0.327408 0.771593 0.168 Uiso 0.9120(13) 1 calc R U P A 1
H17C H 0.398605 0.330168 0.684922 0.168 Uiso 0.9120(13) 1 calc R U P A 1
C18 C 0.1357(5) 0.4408(3) 0.6191(3) 0.0923(15) Uani 0.9120(13) 1 d D U P A 1
H18A H 0.066205 0.452321 0.583884 0.138 Uiso 0.9120(13) 1 calc R U P A 1
H18B H 0.149153 0.457634 0.681082 0.138 Uiso 0.9120(13) 1 calc R U P A 1
H18C H 0.177265 0.477087 0.595533 0.138 Uiso 0.9120(13) 1 calc R U P A 1
C19 C -0.0258(3) 0.2874(5) 0.5267(4) 0.120(2) Uani 0.9120(13) 1 d D U P A 1
H19A H -0.058272 0.229093 0.506307 0.180 Uiso 0.9120(13) 1 calc R U P A 1
H19B H -0.053221 0.315530 0.567778 0.180 Uiso 0.9120(13) 1 calc R U P A 1
H19C H -0.036656 0.327467 0.475562 0.180 Uiso 0.9120(13) 1 calc R U P A 1
C20 C 0.0849(6) 0.0923(4) 0.5797(5) 0.140(3) Uani 0.9120(13) 1 d D U P A 1
H20A H 0.014902 0.099591 0.543589 0.210 Uiso 0.9120(13) 1 calc R U P A 1
H20B H 0.116181 0.053272 0.548422 0.210 Uiso 0.9120(13) 1 calc R U P A 1
H20C H 0.091362 0.064633 0.636774 0.210 Uiso 0.9120(13) 1 calc R U P A 1
S1 S 0.11837(7) 0.28205(7) 0.21819(6) 0.0529(2) Uani 0.9120(13) 1 d D . P A 1
S2 S 0.18999(6) 0.20280(5) 0.33134(5) 0.04676(19) Uani 0.9120(13) 1 d D . P A 1
S3 S 0.08843(7) 0.16758(6) 0.39063(6) 0.0581(2) Uani 0.9120(13) 1 d D . P A 1
S4 S 0.38518(6) 0.29199(6) 0.34045(6) 0.0503(2) Uani 0.9120(13) 1 d D . P A 1
S5 S 0.44958(17) 0.2581(2) 0.47485(14) 0.0551(6) Uani 0.9120(13) 1 d D U P A 1
S6 S 0.35493(6) 0.17937(6) 0.51930(6) 0.0510(2) Uani 0.9120(13) 1 d D . P A 1
S7 S 0.13910(5) 0.41137(5) 0.41739(5) 0.04376(18) Uani 0.9120(13) 1 d D . P A 1
S8 S 0.29362(5) 0.40221(5) 0.48252(5) 0.04167(17) Uani 0.9120(13) 1 d D . P A 1
Ti1 Ti 0.23427(3) 0.38377(3) 0.31719(3) 0.03413(13) Uani 0.9120(13) 1 d D . P A
1
Ti2 Ti 0.20130(8) 0.26462(10) 0.49808(7) 0.03624(19) Uani 0.9120(13) 1 d D U P
A 1
C1' C 0.1621(14) -0.0188(11) 0.2389(13) 0.030(5) Uani 0.0880(13) 1 d D U P A 2
C2' C 0.1918(15) 0.0347(14) 0.1797(10) 0.031(6) Uani 0.0880(13) 1 d D U P A 2
C3' C 0.2977(15) 0.0438(14) 0.2173(12) 0.029(5) Uani 0.0880(13) 1 d D U P A 2
C4' C 0.3318(13) -0.0062(12) 0.3006(13) 0.024(5) Uani 0.0880(13) 1 d D U P A 2
C5' C 0.2473(16) -0.0438(10) 0.3137(14) 0.030(5) Uani 0.0880(13) 1 d D U P A 2
C6' C 0.055(2) -0.045(3) 0.226(3) 0.102(11) Uani 0.0880(13) 1 d D U P A 2
H6'1 H 0.054093 -0.082230 0.276026 0.153 Uiso 0.0880(13) 1 calc R U P A 2
H6'2 H 0.015627 0.009906 0.222312 0.153 Uiso 0.0880(13) 1 calc R U P A 2
H6'3 H 0.025906 -0.079890 0.170609 0.153 Uiso 0.0880(13) 1 calc R U P A 2
C7' C 0.118(3) 0.060(3) 0.0858(18) 0.112(12) Uani 0.0880(13) 1 d D U P A 2
H7'1 H 0.151006 0.096524 0.054562 0.168 Uiso 0.0880(13) 1 calc R U P A 2
H7'2 H 0.092463 0.004039 0.051968 0.168 Uiso 0.0880(13) 1 calc R U P A 2
H7'3 H 0.062721 0.094150 0.091624 0.168 Uiso 0.0880(13) 1 calc R U P A 2
C8' C 0.357(3) 0.094(3) 0.169(3) 0.086(10) Uani 0.0880(13) 1 d D U P A 2
H8'1 H 0.427107 0.092106 0.205459 0.130 Uiso 0.0880(13) 1 calc R U P A 2
H8'2 H 0.346398 0.063540 0.111880 0.130 Uiso 0.0880(13) 1 calc R U P A 2
H8'3 H 0.334693 0.156710 0.158000 0.130 Uiso 0.0880(13) 1 calc R U P A 2
C9' C 0.4389(18) -0.020(3) 0.363(3) 0.097(11) Uani 0.0880(13) 1 d D U P A 2
H9'1 H 0.482736 0.013116 0.338990 0.145 Uiso 0.0880(13) 1 calc R U P A 2
H9'2 H 0.447356 0.004077 0.421764 0.145 Uiso 0.0880(13) 1 calc R U P A 2
H9'3 H 0.455031 -0.084292 0.367030 0.145 Uiso 0.0880(13) 1 calc R U P A 2
C10' C 0.241(3) -0.110(2) 0.386(3) 0.089(10) Uani 0.0880(13) 1 d D U P A 2
H10D H 0.171352 -0.122226 0.375595 0.133 Uiso 0.0880(13) 1 calc R U P A 2
H10E H 0.274187 -0.166630 0.382394 0.133 Uiso 0.0880(13) 1 calc R U P A 2
H10F H 0.272322 -0.082430 0.444354 0.133 Uiso 0.0880(13) 1 calc R U P A 2
C11' C 0.2258(18) 0.3120(16) 0.6403(13) 0.059(4) Uani 0.0880(13) 1 d D U P A 2
C12' C 0.2540(18) 0.2199(16) 0.6566(11) 0.058(5) Uani 0.0880(13) 1 d D U P A 2
C13' C 0.1678(18) 0.1658(15) 0.6191(13) 0.060(4) Uani 0.0880(13) 1 d D U P A 2
C14' C 0.0852(15) 0.2241(15) 0.5748(15) 0.055(4) Uani 0.0880(13) 1 d D U P A 2
C15' C 0.1224(17) 0.3161(15) 0.5907(15) 0.055(4) Uani 0.0880(13) 1 d D U P A 2
C16' C 0.297(4) 0.389(3) 0.685(3) 0.111(10) Uani 0.0880(13) 1 d D U P A 2
H16D H 0.264391 0.447703 0.665184 0.166 Uiso 0.0880(13) 1 calc R U P A 2
H16E H 0.317369 0.384229 0.749335 0.166 Uiso 0.0880(13) 1 calc R U P A 2
H16F H 0.355400 0.385314 0.667796 0.166 Uiso 0.0880(13) 1 calc R U P A 2
C17' C 0.357(3) 0.185(4) 0.714(3) 0.113(11) Uani 0.0880(13) 1 d D U P A 2
H17D H 0.356614 0.118178 0.714104 0.170 Uiso 0.0880(13) 1 calc R U P A 2
H17E H 0.405449 0.206177 0.688919 0.170 Uiso 0.0880(13) 1 calc R U P A 2
H17F H 0.374697 0.207155 0.774689 0.170 Uiso 0.0880(13) 1 calc R U P A 2
C18' C 0.159(4) 0.0635(18) 0.624(4) 0.131(11) Uani 0.0880(13) 1 d D U P A 2
H18D H 0.090279 0.045379 0.591862 0.197 Uiso 0.0880(13) 1 calc R U P A 2
H18E H 0.201589 0.034195 0.596940 0.197 Uiso 0.0880(13) 1 calc R U P A 2
H18F H 0.178514 0.044784 0.686237 0.197 Uiso 0.0880(13) 1 calc R U P A 2
C19' C -0.019(2) 0.185(4) 0.526(3) 0.119(10) Uani 0.0880(13) 1 d D U P A 2
H19D H -0.065318 0.234778 0.500161 0.178 Uiso 0.0880(13) 1 calc R U P A 2
H19E H -0.017825 0.144037 0.478617 0.178 Uiso 0.0880(13) 1 calc R U P A 2
H19F H -0.040718 0.151470 0.568247 0.178 Uiso 0.0880(13) 1 calc R U P A 2
C20' C 0.059(3) 0.402(3) 0.567(3) 0.115(9) Uani 0.0880(13) 1 d D U P A 2
H20D H -0.009070 0.385026 0.532323 0.173 Uiso 0.0880(13) 1 calc R U P A 2
H20E H 0.062395 0.433037 0.621042 0.173 Uiso 0.0880(13) 1 calc R U P A 2
H20F H 0.084174 0.441717 0.530955 0.173 Uiso 0.0880(13) 1 calc R U P A 2
S1' S 0.1155(7) 0.2203(7) 0.2179(6) 0.059(2) Uani 0.0880(13) 1 d D . P A 2
S2' S 0.1857(6) 0.3001(5) 0.3296(5) 0.052(2) Uani 0.0880(13) 1 d D . P A 2
S3' S 0.0827(7) 0.3343(6) 0.3878(6) 0.064(3) Uani 0.0880(13) 1 d D . P A 2
S4' S 0.3814(6) 0.2148(7) 0.3407(6) 0.059(2) Uani 0.0880(13) 1 d D . P A 2
S5' S 0.4419(15) 0.241(2) 0.4771(14) 0.063(7) Uani 0.0880(13) 1 d D U P A 2
S6' S 0.3479(7) 0.3282(6) 0.5162(6) 0.060(2) Uani 0.0880(13) 1 d D . P A 2
S7' S 0.1376(6) 0.0912(5) 0.4179(6) 0.053(2) Uani 0.0880(13) 1 d D . P A 2
S8' S 0.2928(6) 0.1030(6) 0.4839(5) 0.052(2) Uani 0.0880(13) 1 d D . P A 2
Ti1' Ti 0.2328(4) 0.1202(3) 0.3177(3) 0.0403(15) Uani 0.0880(13) 1 d D . P A 2
Ti2' Ti 0.1977(10) 0.2403(8) 0.4964(7) 0.059(5) Uani 0.0880(13) 1 d D U P A 2
C21 C 0.6379(4) 0.2439(4) 0.3412(6) 0.145(3) Uani 1 1 d . . . . .
H21A H 0.610404 0.235848 0.275922 0.174 Uiso 1 1 calc R U . . .
H21B H 0.582233 0.238507 0.362564 0.174 Uiso 1 1 calc R U . . .
Cl1 Cl 0.71809(15) 0.15340(15) 0.38602(14) 0.1487(6) Uani 1 1 d . . P . .
Cl2 Cl 0.68197(15) 0.35128(13) 0.36220(14) 0.1502(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.400(5) . ?
C1 C5 1.413(5) . ?
C1 C6 1.505(5) . ?
C1 Ti1 2.375(3) . ?
C2 C3 1.420(5) . ?
C2 C7 1.506(5) . ?
C2 Ti1 2.387(3) . ?
C3 C4 1.420(5) . ?
C3 C8 1.499(5) . ?
C3 Ti1 2.366(3) . ?
C4 C5 1.411(5) . ?
C4 C9 1.490(4) . ?
C4 Ti1 2.374(3) . ?
C5 C10 1.497(5) . ?
C5 Ti1 2.384(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.382(6) . ?
C11 C15 1.403(7) . ?
C11 C16 1.514(6) . ?
C11 Ti2 2.386(4) . ?
C12 C13 1.408(5) . ?
C12 C17 1.512(6) . ?
C12 Ti2 2.380(4) . ?
C13 C14 1.408(5) . ?
C13 C18 1.488(5) . ?
C13 Ti2 2.398(3) . ?
C14 C15 1.425(6) . ?
C14 C19 1.506(5) . ?
C14 Ti2 2.375(3) . ?
C15 C20 1.491(6) . ?
C15 Ti2 2.382(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
S1 S2 2.0586(12) . ?
S1 Ti1 2.3402(10) . ?
S2 S3 2.0513(12) . ?
S2 Ti1 2.7169(9) . ?
S2 Ti2 2.7321(13) . ?
S3 Ti2 2.3392(15) . ?
S4 S5 2.048(3) . ?
S4 Ti1 2.4391(9) . ?
S5 S6 2.071(3) . ?
S6 Ti2 2.4279(13) . ?
S7 S8 2.0729(11) . ?
S7 Ti1 2.4601(9) . ?
S7 Ti2 2.4682(15) . ?
S8 Ti2 2.4442(15) . ?
S8 Ti1 2.4549(9) . ?
C1' C2' 1.391(17) . ?
C1' C5' 1.404(17) . ?
C1' C6' 1.521(18) . ?
C1' Ti1' 2.386(14) . ?
C2' C3' 1.416(17) . ?
C2' C7' 1.524(18) . ?
C2' Ti1' 2.389(14) . ?
C3' C4' 1.425(17) . ?
C3' C8' 1.510(18) . ?
C3' Ti1' 2.376(14) . ?
C4' C5' 1.403(17) . ?
C4' C9' 1.501(18) . ?
C4' Ti1' 2.381(14) . ?
C5' C10' 1.511(18) . ?
C5' Ti1' 2.381(14) . ?
C6' H6'1 0.9600 . ?
C6' H6'2 0.9600 . ?
C6' H6'3 0.9600 . ?
C7' H7'1 0.9600 . ?
C7' H7'2 0.9600 . ?
C7' H7'3 0.9600 . ?
C8' H8'1 0.9600 . ?
C8' H8'2 0.9600 . ?
C8' H8'3 0.9600 . ?
C9' H9'1 0.9600 . ?
C9' H9'2 0.9600 . ?
C9' H9'3 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' C12' 1.387(17) . ?
C11' C15' 1.400(18) . ?
C11' C16' 1.503(19) . ?
C11' Ti2' 2.398(16) . ?
C12' C13' 1.396(18) . ?
C12' C17' 1.510(19) . ?
C12' Ti2' 2.384(16) . ?
C13' C14' 1.411(17) . ?
C13' C18' 1.488(18) . ?
C13' Ti2' 2.386(16) . ?
C14' C15' 1.419(18) . ?
C14' C19' 1.518(18) . ?
C14' Ti2' 2.364(15) . ?
C15' C20' 1.494(18) . ?
C15' Ti2' 2.391(15) . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
S1' S2' 2.044(11) . ?
S1' Ti1' 2.340(9) . ?
S2' S3' 2.053(11) . ?
S2' Ti1' 2.708(8) . ?
S2' Ti2' 2.721(11) . ?
S3' Ti2' 2.334(13) . ?
S4' S5' 2.048(17) . ?
S4' Ti1' 2.435(8) . ?
S5' S6' 2.089(18) . ?
S6' Ti2' 2.411(13) . ?
S7' S8' 2.086(10) . ?
S7' Ti1' 2.465(8) . ?
S7' Ti2' 2.479(12) . ?
S8' Ti2' 2.450(12) . ?
S8' Ti1' 2.466(8) . ?
C21 Cl2 1.662(6) . ?
C21 Cl1 1.713(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.7(3) . . ?
C2 C1 C6 125.0(4) . . ?
C5 C1 C6 126.0(4) . . ?
C2 C1 Ti1 73.35(19) . . ?
C5 C1 Ti1 73.07(18) . . ?
C6 C1 Ti1 123.9(2) . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 C7 125.7(4) . . ?
C3 C2 C7 126.1(4) . . ?
C1 C2 Ti1 72.45(19) . . ?
C3 C2 Ti1 71.84(19) . . ?
C7 C2 Ti1 128.5(2) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 C8 124.5(4) . . ?
C4 C3 C8 126.9(4) . . ?
C2 C3 Ti1 73.41(19) . . ?
C4 C3 Ti1 72.85(18) . . ?
C8 C3 Ti1 125.6(2) . . ?
C5 C4 C3 107.5(3) . . ?
C5 C4 C9 126.3(4) . . ?
C3 C4 C9 126.1(3) . . ?
C5 C4 Ti1 73.16(18) . . ?
C3 C4 Ti1 72.28(17) . . ?
C9 C4 Ti1 123.7(2) . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 C10 125.8(4) . . ?
C1 C5 C10 125.8(4) . . ?
C4 C5 Ti1 72.35(18) . . ?
C1 C5 Ti1 72.39(18) . . ?
C10 C5 Ti1 126.6(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.5(4) . . ?
C12 C11 C16 124.0(6) . . ?
C15 C11 C16 126.9(6) . . ?
C12 C11 Ti2 72.9(2) . . ?
C15 C11 Ti2 72.7(2) . . ?
C16 C11 Ti2 127.3(3) . . ?
C11 C12 C13 108.8(4) . . ?
C11 C12 C17 127.0(4) . . ?
C13 C12 C17 124.0(5) . . ?
C11 C12 Ti2 73.4(3) . . ?
C13 C12 Ti2 73.6(2) . . ?
C17 C12 Ti2 122.9(3) . . ?
C12 C13 C14 107.7(3) . . ?
C12 C13 C18 127.1(4) . . ?
C14 C13 C18 124.7(4) . . ?
C12 C13 Ti2 72.2(2) . . ?
C14 C13 Ti2 71.93(19) . . ?
C18 C13 Ti2 127.4(3) . . ?
C13 C14 C15 107.3(3) . . ?
C13 C14 C19 126.4(4) . . ?
C15 C14 C19 126.1(4) . . ?
C13 C14 Ti2 73.8(2) . . ?
C15 C14 Ti2 72.9(2) . . ?
C19 C14 Ti2 123.4(3) . . ?
C11 C15 C14 107.6(4) . . ?
C11 C15 C20 125.8(5) . . ?
C14 C15 C20 126.0(5) . . ?
C11 C15 Ti2 73.0(2) . . ?
C14 C15 Ti2 72.3(2) . . ?
C20 C15 Ti2 126.8(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S2 S1 Ti1 75.99(3) . . ?
S3 S2 S1 108.90(5) . . ?
S3 S2 Ti1 119.94(4) . . ?
S1 S2 Ti1 56.69(3) . . ?
S3 S2 Ti2 56.41(4) . . ?
S1 S2 Ti2 119.68(5) . . ?
Ti1 S2 Ti2 80.22(4) . . ?
S2 S3 Ti2 76.66(4) . . ?
S5 S4 Ti1 109.17(7) . . ?
S4 S5 S6 112.31(11) . . ?
S5 S6 Ti2 109.87(9) . . ?
S8 S7 Ti1 64.92(3) . . ?
S8 S7 Ti2 64.44(4) . . ?
Ti1 S7 Ti2 90.85(3) . . ?
S7 S8 Ti2 65.65(4) . . ?
S7 S8 Ti1 65.19(3) . . ?
Ti2 S8 Ti1 91.55(3) . . ?
S1 Ti1 C3 101.28(10) . . ?
S1 Ti1 C4 135.07(9) . . ?
C3 Ti1 C4 34.87(12) . . ?
S1 Ti1 C1 95.11(11) . . ?
C3 Ti1 C1 57.33(12) . . ?
C4 Ti1 C1 57.52(11) . . ?
S1 Ti1 C5 129.65(10) . . ?
C3 Ti1 C5 57.43(11) . . ?
C4 Ti1 C5 34.50(11) . . ?
C1 Ti1 C5 34.55(13) . . ?
S1 Ti1 C2 79.40(9) . . ?
C3 Ti1 C2 34.75(12) . . ?
C4 Ti1 C2 57.79(11) . . ?
C1 Ti1 C2 34.20(13) . . ?
C5 Ti1 C2 57.29(12) . . ?
S1 Ti1 S4 97.57(4) . . ?
C3 Ti1 S4 80.68(9) . . ?
C4 Ti1 S4 86.03(9) . . ?
C1 Ti1 S4 137.76(9) . . ?
C5 Ti1 S4 119.32(10) . . ?
C2 Ti1 S4 110.07(11) . . ?
S1 Ti1 S8 132.08(3) . . ?
C3 Ti1 S8 126.45(10) . . ?
C4 Ti1 S8 92.74(9) . . ?
C1 Ti1 S8 112.86(12) . . ?
C5 Ti1 S8 85.75(9) . . ?
C2 Ti1 S8 143.03(9) . . ?
S4 Ti1 S8 87.19(3) . . ?
S1 Ti1 S7 96.44(3) . . ?
C3 Ti1 S7 141.36(8) . . ?
C4 Ti1 S7 114.89(9) . . ?
C1 Ti1 S7 87.27(10) . . ?
C5 Ti1 S7 84.89(8) . . ?
C2 Ti1 S7 118.96(11) . . ?
S4 Ti1 S7 130.65(3) . . ?
S8 Ti1 S7 49.89(3) . . ?
S1 Ti1 S2 47.32(3) . . ?
C3 Ti1 S2 131.98(9) . . ?
C4 Ti1 S2 157.02(9) . . ?
C1 Ti1 S2 139.92(10) . . ?
C5 Ti1 S2 168.42(9) . . ?
C2 Ti1 S2 125.03(9) . . ?
S4 Ti1 S2 71.52(3) . . ?
S8 Ti1 S2 91.04(3) . . ?
S7 Ti1 S2 84.54(3) . . ?
S3 Ti2 C14 88.53(10) . . ?
S3 Ti2 C12 138.09(11) . . ?
C14 Ti2 C12 57.16(13) . . ?
S3 Ti2 C15 81.42(12) . . ?
C14 Ti2 C15 34.87(15) . . ?
C12 Ti2 C15 56.69(15) . . ?
S3 Ti2 C11 109.29(15) . . ?
C14 Ti2 C11 57.32(14) . . ?
C12 Ti2 C11 33.72(16) . . ?
C15 Ti2 C11 34.23(17) . . ?
S3 Ti2 C13 122.08(10) . . ?
C14 Ti2 C13 34.32(12) . . ?
C12 Ti2 C13 34.27(13) . . ?
C15 Ti2 C13 57.01(13) . . ?
C11 Ti2 C13 56.62(14) . . ?
S3 Ti2 S6 98.45(6) . . ?
C14 Ti2 S6 135.32(11) . . ?
C12 Ti2 S6 92.17(10) . . ?
C15 Ti2 S6 102.40(14) . . ?
C11 Ti2 S6 78.97(11) . . ?
C13 Ti2 S6 126.40(10) . . ?
S3 Ti2 S8 131.96(5) . . ?
C14 Ti2 S8 120.81(12) . . ?
C12 Ti2 S8 88.92(11) . . ?
C15 Ti2 S8 144.43(12) . . ?
C11 Ti2 S8 118.48(15) . . ?
C13 Ti2 S8 89.92(10) . . ?
S6 Ti2 S8 86.27(4) . . ?
S3 Ti2 S7 96.54(5) . . ?
C14 Ti2 S7 92.13(11) . . ?
C12 Ti2 S7 107.08(12) . . ?
C15 Ti2 S7 126.74(13) . . ?
C11 Ti2 S7 138.06(13) . . ?
C13 Ti2 S7 81.79(9) . . ?
S6 Ti2 S7 130.19(5) . . ?
S8 Ti2 S7 49.91(4) . . ?
S3 Ti2 S2 46.93(3) . . ?
C14 Ti2 S2 134.06(10) . . ?
C12 Ti2 S2 164.98(11) . . ?
C15 Ti2 S2 124.66(12) . . ?
C11 Ti2 S2 137.58(13) . . ?
C13 Ti2 S2 160.75(10) . . ?
S6 Ti2 S2 72.84(4) . . ?
S8 Ti2 S2 90.91(4) . . ?
S7 Ti2 S2 84.06(4) . . ?
C2' C1' C5' 109.3(14) . . ?
C2' C1' C6' 126(2) . . ?
C5' C1' C6' 125(2) . . ?
C2' C1' Ti1' 73.2(8) . . ?
C5' C1' Ti1' 72.7(8) . . ?
C6' C1' Ti1' 119.9(19) . . ?
C1' C2' C3' 107.8(13) . . ?
C1' C2' C7' 121(2) . . ?
C3' C2' C7' 130(2) . . ?
C1' C2' Ti1' 72.9(8) . . ?
C3' C2' Ti1' 72.2(8) . . ?
C7' C2' Ti1' 129(2) . . ?
C2' C3' C4' 107.3(13) . . ?
C2' C3' C8' 122(2) . . ?
C4' C3' C8' 130(2) . . ?
C2' C3' Ti1' 73.2(8) . . ?
C4' C3' Ti1' 72.7(8) . . ?
C8' C3' Ti1' 122.8(17) . . ?
C5' C4' C3' 107.9(13) . . ?
C5' C4' C9' 125(2) . . ?
C3' C4' C9' 127(2) . . ?
C5' C4' Ti1' 72.9(8) . . ?
C3' C4' Ti1' 72.4(8) . . ?
C9' C4' Ti1' 121.9(19) . . ?
C4' C5' C1' 107.7(13) . . ?
C4' C5' C10' 130(2) . . ?
C1' C5' C10' 122(2) . . ?
C4' C5' Ti1' 72.9(8) . . ?
C1' C5' Ti1' 73.1(8) . . ?
C10' C5' Ti1' 125.3(18) . . ?
C1' C6' H6'1 109.5 . . ?
C1' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C1' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
C2' C7' H7'1 109.5 . . ?
C2' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C2' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
C3' C8' H8'1 109.5 . . ?
C3' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C3' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C4' C9' H9'1 109.5 . . ?
C4' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C4' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C5' C10' H10D 109.5 . . ?
C5' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C5' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C12' C11' C15' 108.7(16) . . ?
C12' C11' C16' 122(2) . . ?
C15' C11' C16' 129(2) . . ?
C12' C11' Ti2' 72.6(9) . . ?
C15' C11' Ti2' 72.7(9) . . ?
C16' C11' Ti2' 128(2) . . ?
C11' C12' C13' 107.8(16) . . ?
C11' C12' C17' 126(2) . . ?
C13' C12' C17' 126(2) . . ?
C11' C12' Ti2' 73.7(9) . . ?
C13' C12' Ti2' 73.1(9) . . ?
C17' C12' Ti2' 124(2) . . ?
C12' C13' C14' 109.1(15) . . ?
C12' C13' C18' 128(2) . . ?
C14' C13' C18' 123(2) . . ?
C12' C13' Ti2' 72.9(9) . . ?
C14' C13' Ti2' 71.9(8) . . ?
C18' C13' Ti2' 122(2) . . ?
C13' C14' C15' 106.2(14) . . ?
C13' C14' C19' 121(2) . . ?
C15' C14' C19' 132(2) . . ?
C13' C14' Ti2' 73.6(8) . . ?
C15' C14' Ti2' 73.7(8) . . ?
C19' C14' Ti2' 120(2) . . ?
C11' C15' C14' 108.1(15) . . ?
C11' C15' C20' 126(2) . . ?
C14' C15' C20' 125(2) . . ?
C11' C15' Ti2' 73.3(9) . . ?
C14' C15' Ti2' 71.6(8) . . ?
C20' C15' Ti2' 126(2) . . ?
C11' C16' H16D 109.5 . . ?
C11' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C11' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C12' C17' H17D 109.5 . . ?
C12' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C12' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C13' C18' H18D 109.5 . . ?
C13' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C13' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C14' C19' H19D 109.5 . . ?
C14' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C14' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C15' C20' H20D 109.5 . . ?
C15' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C15' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
S2' S1' Ti1' 75.9(3) . . ?
S1' S2' S3' 108.4(5) . . ?
S1' S2' Ti1' 57.0(3) . . ?
S3' S2' Ti1' 119.8(4) . . ?
S1' S2' Ti2' 119.9(5) . . ?
S3' S2' Ti2' 56.5(4) . . ?
Ti1' S2' Ti2' 80.3(3) . . ?
S2' S3' Ti2' 76.4(4) . . ?
S5' S4' Ti1' 106.0(10) . . ?
S4' S5' S6' 110.5(10) . . ?
S5' S6' Ti2' 106.1(10) . . ?
S8' S7' Ti1' 65.0(3) . . ?
S8' S7' Ti2' 64.2(4) . . ?
Ti1' S7' Ti2' 90.2(4) . . ?
S7' S8' Ti2' 65.7(4) . . ?
S7' S8' Ti1' 65.0(3) . . ?
Ti2' S8' Ti1' 90.8(4) . . ?
S1' Ti1' C3' 101.1(6) . . ?
S1' Ti1' C5' 130.1(6) . . ?
C3' Ti1' C5' 57.5(6) . . ?
S1' Ti1' C4' 134.9(6) . . ?
C3' Ti1' C4' 34.9(4) . . ?
C5' Ti1' C4' 34.3(4) . . ?
S1' Ti1' C1' 95.9(6) . . ?
C3' Ti1' C1' 56.9(6) . . ?
C5' Ti1' C1' 34.3(4) . . ?
C4' Ti1' C1' 56.8(6) . . ?
S1' Ti1' C2' 79.8(5) . . ?
C3' Ti1' C2' 34.6(4) . . ?
C5' Ti1' C2' 57.1(6) . . ?
C4' Ti1' C2' 57.3(6) . . ?
C1' Ti1' C2' 33.9(4) . . ?
S1' Ti1' S4' 97.2(4) . . ?
C3' Ti1' S4' 80.4(5) . . ?
C5' Ti1' S4' 118.9(6) . . ?
C4' Ti1' S4' 85.9(5) . . ?
C1' Ti1' S4' 137.0(5) . . ?
C2' Ti1' S4' 109.9(6) . . ?
S1' Ti1' S7' 96.5(4) . . ?
C3' Ti1' S7' 141.9(5) . . ?
C5' Ti1' S7' 85.5(5) . . ?
C4' Ti1' S7' 115.4(5) . . ?
C1' Ti1' S7' 88.0(5) . . ?
C2' Ti1' S7' 119.3(6) . . ?
S4' Ti1' S7' 130.5(3) . . ?
S1' Ti1' S8' 132.1(3) . . ?
C3' Ti1' S8' 126.6(5) . . ?
C5' Ti1' S8' 85.8(5) . . ?
C4' Ti1' S8' 92.9(5) . . ?
C1' Ti1' S8' 113.0(6) . . ?
C2' Ti1' S8' 142.9(5) . . ?
S4' Ti1' S8' 87.0(3) . . ?
S7' Ti1' S8' 50.0(3) . . ?
S1' Ti1' S2' 47.1(3) . . ?
C3' Ti1' S2' 131.1(5) . . ?
C5' Ti1' S2' 169.4(6) . . ?
C4' Ti1' S2' 156.3(5) . . ?
C1' Ti1' S2' 140.8(5) . . ?
C2' Ti1' S2' 125.1(5) . . ?
S4' Ti1' S2' 71.0(3) . . ?
S7' Ti1' S2' 84.9(3) . . ?
S8' Ti1' S2' 91.3(3) . . ?
S3' Ti2' C14' 90.8(7) . . ?
S3' Ti2' C12' 137.1(7) . . ?
C14' Ti2' C12' 57.6(7) . . ?
S3' Ti2' C13' 125.2(7) . . ?
C14' Ti2' C13' 34.6(5) . . ?
C12' Ti2' C13' 34.0(5) . . ?
S3' Ti2' C15' 80.7(7) . . ?
C14' Ti2' C15' 34.7(5) . . ?
C12' Ti2' C15' 56.6(7) . . ?
C13' Ti2' C15' 56.5(6) . . ?
S3' Ti2' C11' 106.3(7) . . ?
C14' Ti2' C11' 57.3(7) . . ?
C12' Ti2' C11' 33.7(5) . . ?
C13' Ti2' C11' 56.1(7) . . ?
C15' Ti2' C11' 34.0(5) . . ?
S3' Ti2' S6' 98.3(5) . . ?
C14' Ti2' S6' 136.2(7) . . ?
C12' Ti2' S6' 89.0(7) . . ?
C13' Ti2' S6' 122.8(7) . . ?
C15' Ti2' S6' 104.7(7) . . ?
C11' Ti2' S6' 79.1(7) . . ?
S3' Ti2' S8' 132.3(5) . . ?
C14' Ti2' S8' 117.5(7) . . ?
C12' Ti2' S8' 90.1(7) . . ?
C13' Ti2' S8' 88.1(7) . . ?
C15' Ti2' S8' 143.7(7) . . ?
C11' Ti2' S8' 121.2(7) . . ?
S6' Ti2' S8' 86.9(5) . . ?
S3' Ti2' S7' 96.4(5) . . ?
C14' Ti2' S7' 89.9(7) . . ?
C12' Ti2' S7' 110.4(7) . . ?
C13' Ti2' S7' 83.4(7) . . ?
C15' Ti2' S7' 123.9(7) . . ?
C11' Ti2' S7' 139.4(7) . . ?
S6' Ti2' S7' 130.8(5) . . ?
S8' Ti2' S7' 50.1(3) . . ?
S3' Ti2' S2' 47.2(3) . . ?
C14' Ti2' S2' 136.2(7) . . ?
C12' Ti2' S2' 161.5(8) . . ?
C13' Ti2' S2' 164.4(8) . . ?
C15' Ti2' S2' 124.9(7) . . ?
C11' Ti2' S2' 135.5(7) . . ?
S6' Ti2' S2' 72.7(4) . . ?
S8' Ti2' S2' 91.3(4) . . ?
S7' Ti2' S2' 84.3(4) . . ?
Cl2 C21 Cl1 118.8(4) . . ?
Cl2 C21 H21A 107.6 . . ?
Cl1 C21 H21A 107.6 . . ?
Cl2 C21 H21B 107.6 . . ?
Cl1 C21 H21B 107.6 . . ?
H21A C21 H21B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.3(4) . . . . ?
C6 C1 C2 C3 176.2(3) . . . . ?
Ti1 C1 C2 C3 -63.7(2) . . . . ?
C5 C1 C2 C7 -169.8(3) . . . . ?
C6 C1 C2 C7 5.1(5) . . . . ?
Ti1 C1 C2 C7 125.2(3) . . . . ?
C5 C1 C2 Ti1 65.0(2) . . . . ?
C6 C1 C2 Ti1 -120.1(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C7 C2 C3 C4 170.1(3) . . . . ?
Ti1 C2 C3 C4 -65.0(2) . . . . ?
C1 C2 C3 C8 -173.7(3) . . . . ?
C7 C2 C3 C8 -2.6(5) . . . . ?
Ti1 C2 C3 C8 122.2(3) . . . . ?
C1 C2 C3 Ti1 64.1(2) . . . . ?
C7 C2 C3 Ti1 -124.9(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C8 C3 C4 C5 172.7(3) . . . . ?
Ti1 C3 C4 C5 -65.2(2) . . . . ?
C2 C3 C4 C9 -175.4(3) . . . . ?
C8 C3 C4 C9 -2.9(5) . . . . ?
Ti1 C3 C4 C9 119.1(3) . . . . ?
C2 C3 C4 Ti1 65.4(2) . . . . ?
C8 C3 C4 Ti1 -122.1(3) . . . . ?
C3 C4 C5 C1 0.6(4) . . . . ?
C9 C4 C5 C1 176.2(3) . . . . ?
Ti1 C4 C5 C1 -64.1(2) . . . . ?
C3 C4 C5 C10 -172.5(3) . . . . ?
C9 C4 C5 C10 3.1(5) . . . . ?
Ti1 C4 C5 C10 122.8(3) . . . . ?
C3 C4 C5 Ti1 64.6(2) . . . . ?
C9 C4 C5 Ti1 -119.7(3) . . . . ?
C2 C1 C5 C4 -1.2(4) . . . . ?
C6 C1 C5 C4 -176.0(3) . . . . ?
Ti1 C1 C5 C4 64.0(2) . . . . ?
C2 C1 C5 C10 172.0(3) . . . . ?
C6 C1 C5 C10 -2.9(5) . . . . ?
Ti1 C1 C5 C10 -122.9(3) . . . . ?
C2 C1 C5 Ti1 -65.2(2) . . . . ?
C6 C1 C5 Ti1 120.0(3) . . . . ?
C15 C11 C12 C13 1.1(5) . . . . ?
C16 C11 C12 C13 -170.6(4) . . . . ?
Ti2 C11 C12 C13 65.6(3) . . . . ?
C15 C11 C12 C17 176.5(4) . . . . ?
C16 C11 C12 C17 4.9(7) . . . . ?
Ti2 C11 C12 C17 -119.0(4) . . . . ?
C15 C11 C12 Ti2 -64.5(3) . . . . ?
C16 C11 C12 Ti2 123.8(4) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
C17 C12 C13 C14 -177.5(4) . . . . ?
Ti2 C12 C13 C14 63.6(2) . . . . ?
C11 C12 C13 C18 170.8(4) . . . . ?
C17 C12 C13 C18 -4.8(6) . . . . ?
Ti2 C12 C13 C18 -123.8(4) . . . . ?
C11 C12 C13 Ti2 -65.5(3) . . . . ?
C17 C12 C13 Ti2 118.9(4) . . . . ?
C12 C13 C14 C15 2.0(4) . . . . ?
C18 C13 C14 C15 -170.9(4) . . . . ?
Ti2 C13 C14 C15 65.7(3) . . . . ?
C12 C13 C14 C19 176.5(4) . . . . ?
C18 C13 C14 C19 3.6(6) . . . . ?
Ti2 C13 C14 C19 -119.8(4) . . . . ?
C12 C13 C14 Ti2 -63.7(2) . . . . ?
C18 C13 C14 Ti2 123.4(4) . . . . ?
C12 C11 C15 C14 0.1(5) . . . . ?
C16 C11 C15 C14 171.5(4) . . . . ?
Ti2 C11 C15 C14 -64.5(3) . . . . ?
C12 C11 C15 C20 -171.9(4) . . . . ?
C16 C11 C15 C20 -0.6(7) . . . . ?
Ti2 C11 C15 C20 123.5(5) . . . . ?
C12 C11 C15 Ti2 64.6(3) . . . . ?
C16 C11 C15 Ti2 -124.1(5) . . . . ?
C13 C14 C15 C11 -1.3(4) . . . . ?
C19 C14 C15 C11 -175.9(4) . . . . ?
Ti2 C14 C15 C11 65.0(3) . . . . ?
C13 C14 C15 C20 170.7(4) . . . . ?
C19 C14 C15 C20 -3.8(7) . . . . ?
Ti2 C14 C15 C20 -123.0(5) . . . . ?
C13 C14 C15 Ti2 -66.3(3) . . . . ?
C19 C14 C15 Ti2 119.2(4) . . . . ?
C5' C1' C2' C3' 0.0(19) . . . . ?
C6' C1' C2' C3' 179(2) . . . . ?
Ti1' C1' C2' C3' 64.3(11) . . . . ?
C5' C1' C2' C7' 171(3) . . . . ?
C6' C1' C2' C7' -10(4) . . . . ?
Ti1' C1' C2' C7' -125(3) . . . . ?
C5' C1' C2' Ti1' -64.2(12) . . . . ?
C6' C1' C2' Ti1' 115(2) . . . . ?
C1' C2' C3' C4' 0.5(19) . . . . ?
C7' C2' C3' C4' -169(3) . . . . ?
Ti1' C2' C3' C4' 65.2(11) . . . . ?
C1' C2' C3' C8' 177(2) . . . . ?
C7' C2' C3' C8' 7(4) . . . . ?
Ti1' C2' C3' C8' -119(2) . . . . ?
C1' C2' C3' Ti1' -64.7(12) . . . . ?
C7' C2' C3' Ti1' 126(3) . . . . ?
C2' C3' C4' C5' -0.9(19) . . . . ?
C8' C3' C4' C5' -177(2) . . . . ?
Ti1' C3' C4' C5' 64.7(12) . . . . ?
C2' C3' C4' C9' 177(2) . . . . ?
C8' C3' C4' C9' 2(4) . . . . ?
Ti1' C3' C4' C9' -117(2) . . . . ?
C2' C3' C4' Ti1' -65.6(11) . . . . ?
C8' C3' C4' Ti1' 119(2) . . . . ?
C3' C4' C5' C1' 0.9(19) . . . . ?
C9' C4' C5' C1' -177(2) . . . . ?
Ti1' C4' C5' C1' 65.3(11) . . . . ?
C3' C4' C5' C10' 174(2) . . . . ?
C9' C4' C5' C10' -5(4) . . . . ?
Ti1' C4' C5' C10' -122(3) . . . . ?
C3' C4' C5' Ti1' -64.4(11) . . . . ?
C9' C4' C5' Ti1' 117(2) . . . . ?
C2' C1' C5' C4' -0.6(19) . . . . ?
C6' C1' C5' C4' -180(2) . . . . ?
Ti1' C1' C5' C4' -65.2(11) . . . . ?
C2' C1' C5' C10' -174(2) . . . . ?
C6' C1' C5' C10' 7(4) . . . . ?
Ti1' C1' C5' C10' 121(2) . . . . ?
C2' C1' C5' Ti1' 64.6(12) . . . . ?
C6' C1' C5' Ti1' -115(2) . . . . ?
C15' C11' C12' C13' -1(2) . . . . ?
C16' C11' C12' C13' 170(3) . . . . ?
Ti2' C11' C12' C13' -65.6(13) . . . . ?
C15' C11' C12' C17' -175(3) . . . . ?
C16' C11' C12' C17' -4(4) . . . . ?
Ti2' C11' C12' C17' 121(3) . . . . ?
C15' C11' C12' Ti2' 64.2(13) . . . . ?
C16' C11' C12' Ti2' -125(3) . . . . ?
C11' C12' C13' C14' 3(2) . . . . ?
C17' C12' C13' C14' 177(3) . . . . ?
Ti2' C12' C13' C14' -63.2(13) . . . . ?
C11' C12' C13' C18' -176(3) . . . . ?
C17' C12' C13' C18' -2(5) . . . . ?
Ti2' C12' C13' C18' 118(3) . . . . ?
C11' C12' C13' Ti2' 66.0(14) . . . . ?
C17' C12' C13' Ti2' -120(3) . . . . ?
C12' C13' C14' C15' -3(2) . . . . ?
C18' C13' C14' C15' 176(3) . . . . ?
Ti2' C13' C14' C15' -67.0(12) . . . . ?
C12' C13' C14' C19' 179(2) . . . . ?
C18' C13' C14' C19' -2(4) . . . . ?
Ti2' C13' C14' C19' 115(2) . . . . ?
C12' C13' C14' Ti2' 63.9(13) . . . . ?
C18' C13' C14' Ti2' -117(3) . . . . ?
C12' C11' C15' C14' -1(2) . . . . ?
C16' C11' C15' C14' -171(3) . . . . ?
Ti2' C11' C15' C14' 63.5(12) . . . . ?
C12' C11' C15' C20' 174(3) . . . . ?
C16' C11' C15' C20' 3(4) . . . . ?
Ti2' C11' C15' C20' -122(3) . . . . ?
C12' C11' C15' Ti2' -64.2(14) . . . . ?
C16' C11' C15' Ti2' 125(3) . . . . ?
C13' C14' C15' C11' 2(2) . . . . ?
C19' C14' C15' C11' 180(3) . . . . ?
Ti2' C14' C15' C11' -64.7(13) . . . . ?
C13' C14' C15' C20' -172(3) . . . . ?
C19' C14' C15' C20' 5(4) . . . . ?
Ti2' C14' C15' C20' 121(3) . . . . ?
C13' C14' C15' Ti2' 67.0(11) . . . . ?
C19' C14' C15' Ti2' -116(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21B S4^a 0.97 2.81 3.663(5) 147.1 . yes
C21 H21B S4'^b 0.97 2.78 3.677(9) 154.3 . yes

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.061



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TICS2TWIN
_database_code_depnum_ccdc_archive 'CCDC 2443602'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H46 S7 Ti3'
_chemical_formula_weight         786.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4167(10)
_cell_length_b                   11.9401(13)
_cell_length_c                   19.614(2)
_cell_angle_alpha                93.777(4)
_cell_angle_beta                 95.437(4)
_cell_angle_gamma                110.620(4)
_cell_volume                     1826.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    239(2)
_cell_measurement_reflns_used    5622
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      25.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    1.061
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   
;   
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      239(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed micro focus tube'
_diffrn_measurement_device_type  'Bruker Apex5 D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7197
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7197
_reflns_number_gt                4558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+4.4120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7197
_refine_ls_number_parameters     674
_refine_ls_number_restraints     1614
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.653(2) 0.6381(19) 0.2380(8) 0.047(3) Uani 0.529(16) 1 d D U P A 1
C2 C 0.808(2) 0.6322(19) 0.2674(7) 0.048(3) Uani 0.529(16) 1 d D U P A 1
C3 C 0.8777(15) 0.5822(16) 0.2159(10) 0.045(3) Uani 0.529(16) 1 d D U P A 1
C4 C 0.769(2) 0.5612(13) 0.1535(6) 0.045(3) Uani 0.529(16) 1 d D U P A 1
C5 C 0.6289(18) 0.5984(15) 0.1669(7) 0.041(3) Uani 0.529(16) 1 d D U P A 1
C6 C 0.541(2) 0.6964(18) 0.2698(10) 0.087(6) Uani 0.529(16) 1 d D U P A 1
H6A H 0.570407 0.777992 0.257445 0.130 Uiso 0.529(16) 1 calc R U P A 1
H6B H 0.558227 0.698181 0.319526 0.130 Uiso 0.529(16) 1 calc R U P A 1
H6C H 0.421748 0.650542 0.252881 0.130 Uiso 0.529(16) 1 calc R U P A 1
C7 C 0.888(2) 0.6809(19) 0.3400(7) 0.101(7) Uani 0.529(16) 1 d D U P A 1
H7A H 0.965952 0.763444 0.340774 0.152 Uiso 0.529(16) 1 calc R U P A 1
H7B H 0.951104 0.632413 0.357524 0.152 Uiso 0.529(16) 1 calc R U P A 1
H7C H 0.799476 0.678430 0.368647 0.152 Uiso 0.529(16) 1 calc R U P A 1
C8 C 1.0484(18) 0.5687(18) 0.2252(11) 0.099(6) Uani 0.529(16) 1 d D U P A 1
H8A H 1.136766 0.643273 0.217567 0.148 Uiso 0.529(16) 1 calc R U P A 1
H8B H 1.048196 0.504153 0.192371 0.148 Uiso 0.529(16) 1 calc R U P A 1
H8C H 1.070880 0.549798 0.271630 0.148 Uiso 0.529(16) 1 calc R U P A 1
C9 C 0.805(3) 0.5190(16) 0.0844(8) 0.094(6) Uani 0.529(16) 1 d D U P A 1
H9A H 0.899121 0.582340 0.069350 0.141 Uiso 0.529(16) 1 calc R U P A 1
H9B H 0.703739 0.499299 0.051047 0.141 Uiso 0.529(16) 1 calc R U P A 1
H9C H 0.834775 0.448095 0.088450 0.141 Uiso 0.529(16) 1 calc R U P A 1
C10 C 0.490(2) 0.5971(18) 0.1120(9) 0.098(6) Uani 0.529(16) 1 d D U P A 1
H10A H 0.422346 0.640233 0.130728 0.146 Uiso 0.529(16) 1 calc R U P A 1
H10B H 0.416149 0.514578 0.096540 0.146 Uiso 0.529(16) 1 calc R U P A 1
H10C H 0.540855 0.635699 0.073310 0.146 Uiso 0.529(16) 1 calc R U P A 1
C1' C 0.767(3) 0.647(2) 0.2698(7) 0.043(3) Uani 0.471(16) 1 d D U P A 2
C2' C 0.8849(17) 0.6008(15) 0.2435(10) 0.042(3) Uani 0.471(16) 1 d D U P A 2
C3' C 0.829(2) 0.5631(15) 0.1729(10) 0.049(3) Uani 0.471(16) 1 d D U P A 2
C4' C 0.675(2) 0.5823(18) 0.1562(7) 0.047(4) Uani 0.471(16) 1 d D U P A 2
C5' C 0.638(2) 0.635(2) 0.2162(10) 0.046(3) Uani 0.471(16) 1 d D U P A 2
C6' C 0.800(3) 0.702(2) 0.3440(8) 0.092(7) Uani 0.471(16) 1 d D U P A 2
H6'1 H 0.695502 0.708049 0.357712 0.137 Uiso 0.471(16) 1 calc R U P A 2
H6'2 H 0.888295 0.781205 0.348349 0.137 Uiso 0.471(16) 1 calc R U P A 2
H6'3 H 0.837256 0.651145 0.373435 0.137 Uiso 0.471(16) 1 calc R U P A 2
C7' C 1.0597(18) 0.6061(18) 0.2746(12) 0.087(6) Uani 0.471(16) 1 d D U P A 2
H7'1 H 1.066694 0.614228 0.324475 0.131 Uiso 0.471(16) 1 calc R U P A 2
H7'2 H 1.147430 0.674688 0.260199 0.131 Uiso 0.471(16) 1 calc R U P A 2
H7'3 H 1.076663 0.532760 0.259141 0.131 Uiso 0.471(16) 1 calc R U P A 2
C8' C 0.912(3) 0.5197(18) 0.1171(11) 0.104(7) Uani 0.471(16) 1 d D U P A 2
H8'1 H 0.824729 0.457309 0.085704 0.155 Uiso 0.471(16) 1 calc R U P A 2
H8'2 H 0.993782 0.487467 0.137671 0.155 Uiso 0.471(16) 1 calc R U P A 2
H8'3 H 0.970302 0.586423 0.091969 0.155 Uiso 0.471(16) 1 calc R U P A 2
C9' C 0.562(3) 0.567(2) 0.0886(8) 0.110(8) Uani 0.471(16) 1 d D U P A 2
H9'1 H 0.456440 0.498538 0.088351 0.165 Uiso 0.471(16) 1 calc R U P A 2
H9'2 H 0.621459 0.552255 0.050871 0.165 Uiso 0.471(16) 1 calc R U P A 2
H9'3 H 0.536479 0.638861 0.083423 0.165 Uiso 0.471(16) 1 calc R U P A 2
C10' C 0.498(2) 0.684(2) 0.2284(12) 0.084(6) Uani 0.471(16) 1 d D U P A 2
H10D H 0.471071 0.673924 0.275160 0.126 Uiso 0.471(16) 1 calc R U P A 2
H10E H 0.396818 0.640285 0.196187 0.126 Uiso 0.471(16) 1 calc R U P A 2
H10F H 0.537195 0.768694 0.221786 0.126 Uiso 0.471(16) 1 calc R U P A 2
C11 C 0.1921(13) -0.0198(8) 0.1088(6) 0.054(2) Uani 0.788(13) 1 d D U P B 3
C12 C 0.2193(11) 0.0742(11) 0.0659(4) 0.051(2) Uani 0.788(13) 1 d D U P B 3
C13 C 0.1094(15) 0.1371(9) 0.0816(6) 0.050(2) Uani 0.788(13) 1 d D U P B 3
C14 C 0.0155(11) 0.0820(10) 0.1345(5) 0.049(2) Uani 0.788(13) 1 d D U P B 3
C15 C 0.0656(14) -0.0151(8) 0.1505(4) 0.047(2) Uani 0.788(13) 1 d D U P B 3
C16 C 0.2738(17) -0.1149(10) 0.1046(7) 0.104(5) Uani 0.788(13) 1 d D U P B 3
H16A H 0.191304 -0.189290 0.080643 0.156 Uiso 0.788(13) 1 calc R U P B 3
H16B H 0.309886 -0.128721 0.150719 0.156 Uiso 0.788(13) 1 calc R U P B 3
H16C H 0.372437 -0.087249 0.079699 0.156 Uiso 0.788(13) 1 calc R U P B 3
C17 C 0.3304(16) 0.0959(12) 0.0077(6) 0.105(5) Uani 0.788(13) 1 d D U P B 3
H17A H 0.447528 0.109179 0.026024 0.157 Uiso 0.788(13) 1 calc R U P B 3
H17B H 0.326469 0.166155 -0.013467 0.157 Uiso 0.788(13) 1 calc R U P B 3
H17C H 0.288039 0.026211 -0.026425 0.157 Uiso 0.788(13) 1 calc R U P B 3
C18 C 0.0930(18) 0.2401(11) 0.0453(7) 0.097(5) Uani 0.788(13) 1 d D U P B 3
H18A H 0.015315 0.270737 0.066854 0.146 Uiso 0.788(13) 1 calc R U P B 3
H18B H 0.048597 0.212445 -0.002706 0.146 Uiso 0.788(13) 1 calc R U P B 3
H18C H 0.204466 0.303547 0.048333 0.146 Uiso 0.788(13) 1 calc R U P B 3
C19 C -0.1246(12) 0.1129(11) 0.1629(6) 0.085(4) Uani 0.788(13) 1 d D U P B 3
H19A H -0.173192 0.152175 0.129525 0.128 Uiso 0.788(13) 1 calc R U P B 3
H19B H -0.078435 0.166715 0.205118 0.128 Uiso 0.788(13) 1 calc R U P B 3
H19C H -0.213024 0.039944 0.172618 0.128 Uiso 0.788(13) 1 calc R U P B 3
C20 C -0.0068(16) -0.1042(9) 0.2001(6) 0.102(5) Uani 0.788(13) 1 d D U P B 3
H20A H -0.064580 -0.071154 0.231904 0.152 Uiso 0.788(13) 1 calc R U P B 3
H20B H 0.085095 -0.121209 0.225668 0.152 Uiso 0.788(13) 1 calc R U P B 3
H20C H -0.087831 -0.178031 0.174963 0.152 Uiso 0.788(13) 1 calc R U P B 3
C11' C 0.121(5) -0.037(2) 0.1321(19) 0.046(5) Uani 0.212(13) 1 d D U P B 4
C12' C 0.200(4) 0.023(4) 0.0782(19) 0.044(5) Uani 0.212(13) 1 d D U P B 4
C13' C 0.154(6) 0.125(3) 0.073(2) 0.048(5) Uani 0.212(13) 1 d D U P B 4
C14' C 0.027(5) 0.117(3) 0.116(2) 0.050(5) Uani 0.212(13) 1 d D U P B 4
C15' C 0.007(4) 0.017(4) 0.1523(15) 0.050(5) Uani 0.212(13) 1 d D U P B 4
C16' C 0.178(6) -0.144(3) 0.142(2) 0.096(10) Uani 0.212(13) 1 d D U P B 4
H16D H 0.296739 -0.122113 0.134429 0.144 Uiso 0.212(13) 1 calc R U P B 4
H16E H 0.107500 -0.211696 0.108994 0.144 Uiso 0.212(13) 1 calc R U P B 4
H16F H 0.164753 -0.165972 0.188272 0.144 Uiso 0.212(13) 1 calc R U P B 4
C17' C 0.335(5) 0.029(4) 0.031(2) 0.104(11) Uani 0.212(13) 1 d D U P B 4
H17D H 0.432515 0.019433 0.056089 0.156 Uiso 0.212(13) 1 calc R U P B 4
H17E H 0.370275 0.106736 0.012502 0.156 Uiso 0.212(13) 1 calc R U P B 4
H17F H 0.286725 -0.034329 -0.007171 0.156 Uiso 0.212(13) 1 calc R U P B 4
C18' C 0.161(6) 0.225(4) 0.027(2) 0.094(11) Uani 0.212(13) 1 d D U P B 4
H18D H 0.247745 0.299685 0.048871 0.141 Uiso 0.212(13) 1 calc R U P B 4
H18E H 0.050733 0.233595 0.021918 0.141 Uiso 0.212(13) 1 calc R U P B 4
H18F H 0.190046 0.204828 -0.017439 0.141 Uiso 0.212(13) 1 calc R U P B 4
C19' C -0.093(5) 0.178(4) 0.140(2) 0.101(11) Uani 0.212(13) 1 d D U P B 4
H19D H -0.208378 0.119308 0.135848 0.151 Uiso 0.212(13) 1 calc R U P B 4
H19E H -0.090408 0.241837 0.111654 0.151 Uiso 0.212(13) 1 calc R U P B 4
H19F H -0.055574 0.211463 0.187760 0.151 Uiso 0.212(13) 1 calc R U P B 4
C20' C -0.098(6) -0.059(4) 0.205(2) 0.117(12) Uani 0.212(13) 1 d D U P B 4
H20D H -0.022049 -0.078820 0.237826 0.175 Uiso 0.212(13) 1 calc R U P B 4
H20E H -0.182861 -0.131961 0.180568 0.175 Uiso 0.212(13) 1 calc R U P B 4
H20F H -0.154626 -0.012519 0.228268 0.175 Uiso 0.212(13) 1 calc R U P B 4
C21 C 0.6994(15) 0.1591(17) 0.4231(7) 0.049(3) Uani 0.578(7) 1 d D U P C 5
C22 C 0.546(2) 0.0574(11) 0.4064(8) 0.053(3) Uani 0.578(7) 1 d D U P C 5
C23 C 0.4106(13) 0.0894(13) 0.4281(7) 0.050(3) Uani 0.578(7) 1 d D U P C 5
C24 C 0.4833(19) 0.2110(13) 0.4593(6) 0.042(2) Uani 0.578(7) 1 d D U P C 5
C25 C 0.6616(18) 0.2520(10) 0.4568(7) 0.044(3) Uani 0.578(7) 1 d D U P C 5
C26 C 0.8600(17) 0.1433(14) 0.4059(8) 0.107(5) Uani 0.578(7) 1 d D U P C 5
H26A H 0.831074 0.071220 0.374147 0.160 Uiso 0.578(7) 1 calc R U P C 5
H26B H 0.925430 0.135926 0.447627 0.160 Uiso 0.578(7) 1 calc R U P C 5
H26C H 0.927536 0.212620 0.384599 0.160 Uiso 0.578(7) 1 calc R U P C 5
C27 C 0.500(2) -0.0717(11) 0.3765(8) 0.105(5) Uani 0.578(7) 1 d D U P C 5
H27A H 0.577330 -0.075640 0.343730 0.157 Uiso 0.578(7) 1 calc R U P C 5
H27B H 0.383266 -0.101752 0.353410 0.157 Uiso 0.578(7) 1 calc R U P C 5
H27C H 0.508689 -0.120449 0.413285 0.157 Uiso 0.578(7) 1 calc R U P C 5
C28 C 0.2219(15) 0.0207(12) 0.4316(7) 0.103(5) Uani 0.578(7) 1 d D U P C 5
H28A H 0.209194 -0.019940 0.473081 0.154 Uiso 0.578(7) 1 calc R U P C 5
H28B H 0.174649 -0.038272 0.391578 0.154 Uiso 0.578(7) 1 calc R U P C 5
H28C H 0.161436 0.076445 0.432391 0.154 Uiso 0.578(7) 1 calc R U P C 5
C29 C 0.4101(19) 0.2909(12) 0.4990(7) 0.098(4) Uani 0.578(7) 1 d D U P C 5
H29A H 0.489888 0.373493 0.504007 0.148 Uiso 0.578(7) 1 calc R U P C 5
H29B H 0.391222 0.264227 0.544182 0.148 Uiso 0.578(7) 1 calc R U P C 5
H29C H 0.302234 0.286204 0.474122 0.148 Uiso 0.578(7) 1 calc R U P C 5
C30 C 0.8056(17) 0.3663(12) 0.4849(8) 0.120(6) Uani 0.578(7) 1 d D U P C 5
H30A H 0.775585 0.434630 0.473185 0.180 Uiso 0.578(7) 1 calc R U P C 5
H30B H 0.908235 0.369331 0.465206 0.180 Uiso 0.578(7) 1 calc R U P C 5
H30C H 0.826107 0.369008 0.534627 0.180 Uiso 0.578(7) 1 calc R U P C 5
C21' C 0.655(2) 0.0966(15) 0.4058(7) 0.035(3) Uani 0.422(7) 1 d D U P C 6
C22' C 0.475(2) 0.0482(12) 0.4084(10) 0.040(3) Uani 0.422(7) 1 d D U P C 6
C23' C 0.4305(19) 0.137(2) 0.4446(10) 0.045(3) Uani 0.422(7) 1 d D U P C 6
C24' C 0.579(3) 0.2402(13) 0.4627(9) 0.046(3) Uani 0.422(7) 1 d D U P C 6
C25' C 0.7186(17) 0.2163(16) 0.4395(9) 0.043(3) Uani 0.422(7) 1 d D U P C 6
C26' C 0.734(2) 0.0147(17) 0.3719(10) 0.101(5) Uani 0.422(7) 1 d D U P C 6
H26D H 0.808748 0.057631 0.339974 0.152 Uiso 0.422(7) 1 calc R U P C 6
H26E H 0.644242 -0.055584 0.347227 0.152 Uiso 0.422(7) 1 calc R U P C 6
H26F H 0.799952 -0.010438 0.406960 0.152 Uiso 0.422(7) 1 calc R U P C 6
C27' C 0.340(2) -0.0744(14) 0.3894(10) 0.121(7) Uani 0.422(7) 1 d D U P C 6
H27D H 0.358100 -0.128801 0.421334 0.181 Uiso 0.422(7) 1 calc R U P C 6
H27E H 0.347594 -0.103928 0.343009 0.181 Uiso 0.422(7) 1 calc R U P C 6
H27F H 0.228020 -0.069834 0.391672 0.181 Uiso 0.422(7) 1 calc R U P C 6
C28' C 0.268(2) 0.1393(19) 0.4694(10) 0.113(6) Uani 0.422(7) 1 d D U P C 6
H28D H 0.256404 0.105909 0.513251 0.169 Uiso 0.422(7) 1 calc R U P C 6
H28E H 0.171673 0.091581 0.435997 0.169 Uiso 0.422(7) 1 calc R U P C 6
H28F H 0.272494 0.221562 0.475093 0.169 Uiso 0.422(7) 1 calc R U P C 6
C29' C 0.624(3) 0.3574(16) 0.5071(11) 0.115(6) Uani 0.422(7) 1 d D U P C 6
H29D H 0.557949 0.402728 0.488402 0.173 Uiso 0.422(7) 1 calc R U P C 6
H29E H 0.745323 0.403614 0.508130 0.173 Uiso 0.422(7) 1 calc R U P C 6
H29F H 0.599234 0.341353 0.553547 0.173 Uiso 0.422(7) 1 calc R U P C 6
C30' C 0.9126(19) 0.2776(17) 0.4497(10) 0.116(7) Uani 0.422(7) 1 d D U P C 6
H30D H 0.958450 0.260179 0.493340 0.174 Uiso 0.422(7) 1 calc R U P C 6
H30E H 0.942751 0.363838 0.449874 0.174 Uiso 0.422(7) 1 calc R U P C 6
H30F H 0.960110 0.247725 0.412532 0.174 Uiso 0.422(7) 1 calc R U P C 6
C31 C 0.2000(8) 0.3292(6) 0.2876(3) 0.0482(15) Uani 1 1 d . . . . .
H31 H 0.077366 0.318707 0.279866 0.058 Uiso 1 1 calc R U . . .
S1 S 0.5485(2) 0.28921(14) 0.13744(8) 0.0458(4) Uani 1 1 d . . . . .
S2 S 0.4566(2) 0.06637(13) 0.24754(8) 0.0459(4) Uani 1 1 d . . . . .
S3 S 0.77418(19) 0.34202(14) 0.30018(8) 0.0449(4) Uani 1 1 d . . . . .
S4 S 0.29458(19) 0.36756(13) 0.20790(8) 0.0415(3) Uani 1 1 d . . . . .
S5 S 0.21796(19) 0.18234(14) 0.29830(8) 0.0434(4) Uani 1 1 d . . . . .
S6 S 0.3010(2) 0.43822(16) 0.35895(9) 0.0572(4) Uani 1 1 d . . . . .
S7 S 0.5416(2) 0.42797(13) 0.35376(8) 0.0444(4) Uani 1 1 d . . . . .
Ti1 Ti 0.61698(13) 0.43242(9) 0.23256(5) 0.0370(3) Uani 1 1 d . . . . .
Ti2 Ti 0.30850(13) 0.16312(9) 0.18138(5) 0.0371(3) Uani 1 1 d . . . . .
Ti3 Ti 0.52558(13) 0.21339(9) 0.34044(5) 0.0374(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.404(14) . ?
C1 C5 1.415(14) . ?
C1 C6 1.511(14) . ?
C1 Ti1 2.36(2) . ?
C2 C3 1.414(14) . ?
C2 C7 1.501(14) . ?
C2 Ti1 2.370(19) . ?
C3 C4 1.409(13) . ?
C3 C8 1.497(13) . ?
C3 Ti1 2.360(15) . ?
C4 C5 1.436(14) . ?
C4 C9 1.510(13) . ?
C4 Ti1 2.388(14) . ?
C5 C10 1.511(13) . ?
C5 Ti1 2.412(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C1' C5' 1.401(15) . ?
C1' C2' 1.410(15) . ?
C1' C6' 1.516(14) . ?
C1' Ti1 2.44(2) . ?
C2' C3' 1.410(14) . ?
C2' C7' 1.516(14) . ?
C2' Ti1 2.415(15) . ?
C3' C4' 1.412(15) . ?
C3' C8' 1.508(14) . ?
C3' Ti1 2.380(15) . ?
C4' C5' 1.410(15) . ?
C4' C9' 1.513(14) . ?
C4' Ti1 2.358(18) . ?
C5' C10' 1.516(14) . ?
C5' Ti1 2.41(2) . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C6' H6'3 0.9700 . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C7' H7'3 0.9700 . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C8' H8'3 0.9700 . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C9' H9'3 0.9700 . ?
C10' H10D 0.9700 . ?
C10' H10E 0.9700 . ?
C10' H10F 0.9700 . ?
C11 C12 1.414(11) . ?
C11 C15 1.416(11) . ?
C11 C16 1.523(10) . ?
C11 Ti2 2.361(8) . ?
C12 C13 1.423(11) . ?
C12 C17 1.522(10) . ?
C12 Ti2 2.370(8) . ?
C13 C14 1.419(10) . ?
C13 C18 1.502(10) . ?
C13 Ti2 2.380(11) . ?
C14 C15 1.410(11) . ?
C14 C19 1.497(10) . ?
C14 Ti2 2.374(9) . ?
C15 C20 1.498(10) . ?
C15 Ti2 2.368(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C11' C12' 1.400(18) . ?
C11' C15' 1.407(18) . ?
C11' C16' 1.525(17) . ?
C11' Ti2 2.43(3) . ?
C12' C13' 1.408(18) . ?
C12' C17' 1.520(17) . ?
C12' Ti2 2.42(3) . ?
C13' C14' 1.413(18) . ?
C13' C18' 1.523(18) . ?
C13' Ti2 2.32(5) . ?
C14' C15' 1.395(18) . ?
C14' C19' 1.530(17) . ?
C14' Ti2 2.44(4) . ?
C15' C20' 1.538(17) . ?
C15' Ti2 2.51(3) . ?
C16' H16D 0.9700 . ?
C16' H16E 0.9700 . ?
C16' H16F 0.9700 . ?
C17' H17D 0.9700 . ?
C17' H17E 0.9700 . ?
C17' H17F 0.9700 . ?
C18' H18D 0.9700 . ?
C18' H18E 0.9700 . ?
C18' H18F 0.9700 . ?
C19' H19D 0.9700 . ?
C19' H19E 0.9700 . ?
C19' H19F 0.9700 . ?
C20' H20D 0.9700 . ?
C20' H20E 0.9700 . ?
C20' H20F 0.9700 . ?
C21 C25 1.399(13) . ?
C21 C22 1.419(14) . ?
C21 C26 1.494(13) . ?
C21 Ti3 2.356(12) . ?
C22 C23 1.415(14) . ?
C22 C27 1.511(13) . ?
C22 Ti3 2.382(15) . ?
C23 C24 1.429(13) . ?
C23 C28 1.520(13) . ?
C23 Ti3 2.392(12) . ?
C24 C25 1.412(12) . ?
C24 C29 1.518(12) . ?
C24 Ti3 2.392(10) . ?
C25 C30 1.499(12) . ?
C25 Ti3 2.393(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C21' C25' 1.426(14) . ?
C21' C22' 1.429(14) . ?
C21' C26' 1.516(14) . ?
C21' Ti3 2.411(13) . ?
C22' C23' 1.416(15) . ?
C22' C27' 1.497(15) . ?
C22' Ti3 2.389(18) . ?
C23' C24' 1.404(15) . ?
C23' C28' 1.497(15) . ?
C23' Ti3 2.384(18) . ?
C24' C25' 1.414(15) . ?
C24' C29' 1.504(15) . ?
C24' Ti3 2.376(17) . ?
C25' C30' 1.523(15) . ?
C25' Ti3 2.401(16) . ?
C26' H26D 0.9700 . ?
C26' H26E 0.9700 . ?
C26' H26F 0.9700 . ?
C27' H27D 0.9700 . ?
C27' H27E 0.9700 . ?
C27' H27F 0.9700 . ?
C28' H28D 0.9700 . ?
C28' H28E 0.9700 . ?
C28' H28F 0.9700 . ?
C29' H29D 0.9700 . ?
C29' H29E 0.9700 . ?
C29' H29F 0.9700 . ?
C30' H30D 0.9700 . ?
C30' H30E 0.9700 . ?
C30' H30F 0.9700 . ?
C31 S6 1.769(6) . ?
C31 S4 1.833(6) . ?
C31 S5 1.837(6) . ?
C31 H31 0.9900 . ?
S1 Ti1 2.3278(18) . ?
S1 Ti2 2.3339(18) . ?
S2 Ti3 2.3237(18) . ?
S2 Ti2 2.3405(18) . ?
S3 Ti1 2.3531(18) . ?
S3 Ti3 2.3601(18) . ?
S4 Ti2 2.5077(18) . ?
S4 Ti1 2.5335(18) . ?
S5 Ti2 2.5056(18) . ?
S5 Ti3 2.5302(18) . ?
S6 S7 2.083(2) . ?
S7 Ti3 2.5125(18) . ?
S7 Ti1 2.5169(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.4(7) . . ?
C2 C1 C6 128.3(13) . . ?
C5 C1 C6 122.4(13) . . ?
C2 C1 Ti1 73.1(11) . . ?
C5 C1 Ti1 74.7(9) . . ?
C6 C1 Ti1 126.4(14) . . ?
C1 C2 C3 108.3(7) . . ?
C1 C2 C7 124.1(14) . . ?
C3 C2 C7 127.4(14) . . ?
C1 C2 Ti1 72.3(11) . . ?
C3 C2 Ti1 72.2(9) . . ?
C7 C2 Ti1 125.0(14) . . ?
C4 C3 C2 108.2(7) . . ?
C4 C3 C8 126.5(14) . . ?
C2 C3 C8 124.9(14) . . ?
C4 C3 Ti1 73.8(8) . . ?
C2 C3 Ti1 73.0(9) . . ?
C8 C3 Ti1 124.6(11) . . ?
C3 C4 C5 107.7(7) . . ?
C3 C4 C9 125.1(14) . . ?
C5 C4 C9 126.9(13) . . ?
C3 C4 Ti1 71.6(8) . . ?
C5 C4 Ti1 73.5(8) . . ?
C9 C4 Ti1 125.0(10) . . ?
C1 C5 C4 107.3(7) . . ?
C1 C5 C10 128.8(13) . . ?
C4 C5 C10 123.8(13) . . ?
C1 C5 Ti1 70.8(10) . . ?
C4 C5 Ti1 71.7(8) . . ?
C10 C5 Ti1 124.5(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5' C1' C2' 108.3(8) . . ?
C5' C1' C6' 131.9(15) . . ?
C2' C1' C6' 119.7(15) . . ?
C5' C1' Ti1 71.9(12) . . ?
C2' C1' Ti1 72.0(10) . . ?
C6' C1' Ti1 124.2(16) . . ?
C1' C2' C3' 107.7(8) . . ?
C1' C2' C7' 131.2(14) . . ?
C3' C2' C7' 120.2(15) . . ?
C1' C2' Ti1 74.3(11) . . ?
C3' C2' Ti1 71.6(8) . . ?
C7' C2' Ti1 127.8(12) . . ?
C2' C3' C4' 108.1(8) . . ?
C2' C3' C8' 131.6(16) . . ?
C4' C3' C8' 120.1(16) . . ?
C2' C3' Ti1 74.2(9) . . ?
C4' C3' Ti1 71.8(9) . . ?
C8' C3' Ti1 123.8(12) . . ?
C5' C4' C3' 107.7(8) . . ?
C5' C4' C9' 119.8(16) . . ?
C3' C4' C9' 132.3(16) . . ?
C5' C4' Ti1 74.8(11) . . ?
C3' C4' Ti1 73.5(9) . . ?
C9' C4' Ti1 121.8(13) . . ?
C1' C5' C4' 108.2(8) . . ?
C1' C5' C10' 120.1(15) . . ?
C4' C5' C10' 131.6(15) . . ?
C1' C5' Ti1 74.6(12) . . ?
C4' C5' Ti1 70.8(11) . . ?
C10' C5' Ti1 123.6(15) . . ?
C1' C6' H6'1 109.5 . . ?
C1' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C1' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
C2' C7' H7'1 109.5 . . ?
C2' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C2' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
C3' C8' H8'1 109.5 . . ?
C3' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C3' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C4' C9' H9'1 109.5 . . ?
C4' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C4' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C5' C10' H10D 109.5 . . ?
C5' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C5' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C12 C11 C15 107.8(6) . . ?
C12 C11 C16 124.7(11) . . ?
C15 C11 C16 127.2(11) . . ?
C12 C11 Ti2 73.0(4) . . ?
C15 C11 Ti2 72.8(4) . . ?
C16 C11 Ti2 124.3(6) . . ?
C11 C12 C13 107.8(6) . . ?
C11 C12 C17 126.3(11) . . ?
C13 C12 C17 125.5(10) . . ?
C11 C12 Ti2 72.3(4) . . ?
C13 C12 Ti2 72.9(5) . . ?
C17 C12 Ti2 125.7(7) . . ?
C14 C13 C12 108.1(6) . . ?
C14 C13 C18 127.0(10) . . ?
C12 C13 C18 124.9(10) . . ?
C14 C13 Ti2 72.4(5) . . ?
C12 C13 Ti2 72.2(5) . . ?
C18 C13 Ti2 123.2(8) . . ?
C15 C14 C13 107.5(6) . . ?
C15 C14 C19 125.9(10) . . ?
C13 C14 C19 126.2(10) . . ?
C15 C14 Ti2 72.5(5) . . ?
C13 C14 Ti2 72.9(5) . . ?
C19 C14 Ti2 125.1(6) . . ?
C14 C15 C11 108.7(6) . . ?
C14 C15 C20 126.9(11) . . ?
C11 C15 C20 124.3(11) . . ?
C14 C15 Ti2 72.9(5) . . ?
C11 C15 Ti2 72.3(4) . . ?
C20 C15 Ti2 123.3(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12' C11' C15' 107.7(9) . . ?
C12' C11' C16' 109(3) . . ?
C15' C11' C16' 143(4) . . ?
C12' C11' Ti2 73.0(18) . . ?
C15' C11' Ti2 76.7(18) . . ?
C16' C11' Ti2 120(3) . . ?
C11' C12' C13' 107.9(9) . . ?
C11' C12' C17' 143(4) . . ?
C13' C12' C17' 108(3) . . ?
C11' C12' Ti2 73.4(18) . . ?
C13' C12' Ti2 69(2) . . ?
C17' C12' Ti2 113(3) . . ?
C12' C13' C14' 107.4(9) . . ?
C12' C13' C18' 143(4) . . ?
C14' C13' C18' 108(3) . . ?
C12' C13' Ti2 77(2) . . ?
C14' C13' Ti2 77(2) . . ?
C18' C13' Ti2 122(3) . . ?
C15' C14' C13' 108.0(9) . . ?
C15' C14' C19' 108(3) . . ?
C13' C14' C19' 144(4) . . ?
C15' C14' Ti2 76(2) . . ?
C13' C14' Ti2 68(2) . . ?
C19' C14' Ti2 120(3) . . ?
C14' C15' C11' 108.2(9) . . ?
C14' C15' C20' 143(4) . . ?
C11' C15' C20' 108(4) . . ?
C14' C15' Ti2 70.9(19) . . ?
C11' C15' Ti2 70.2(18) . . ?
C20' C15' Ti2 124(3) . . ?
C11' C16' H16D 109.5 . . ?
C11' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C11' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C12' C17' H17D 109.5 . . ?
C12' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C12' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C13' C18' H18D 109.5 . . ?
C13' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C13' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C14' C19' H19D 109.5 . . ?
C14' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C14' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C15' C20' H20D 109.5 . . ?
C15' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C15' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C25 C21 C22 108.7(7) . . ?
C25 C21 C26 134.8(17) . . ?
C22 C21 C26 116.4(16) . . ?
C25 C21 Ti3 74.3(7) . . ?
C22 C21 Ti3 73.6(8) . . ?
C26 C21 Ti3 120.7(9) . . ?
C23 C22 C21 107.7(7) . . ?
C23 C22 C27 116.4(16) . . ?
C21 C22 C27 135.7(16) . . ?
C23 C22 Ti3 73.2(8) . . ?
C21 C22 Ti3 71.6(7) . . ?
C27 C22 Ti3 123.8(10) . . ?
C22 C23 C24 107.4(7) . . ?
C22 C23 C28 134.3(16) . . ?
C24 C23 C28 117.9(15) . . ?
C22 C23 Ti3 72.4(8) . . ?
C24 C23 Ti3 72.6(6) . . ?
C28 C23 Ti3 125.8(9) . . ?
C25 C24 C23 108.1(7) . . ?
C25 C24 C29 118.7(15) . . ?
C23 C24 C29 132.7(15) . . ?
C25 C24 Ti3 72.9(6) . . ?
C23 C24 Ti3 72.6(6) . . ?
C29 C24 Ti3 126.0(8) . . ?
C21 C25 C24 108.0(7) . . ?
C21 C25 C30 118.9(16) . . ?
C24 C25 C30 133.0(16) . . ?
C21 C25 Ti3 71.4(7) . . ?
C24 C25 Ti3 72.8(6) . . ?
C30 C25 Ti3 123.6(9) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25' C21' C22' 107.7(8) . . ?
C25' C21' C26' 135.2(18) . . ?
C22' C21' C26' 117.1(18) . . ?
C25' C21' Ti3 72.4(8) . . ?
C22' C21' Ti3 71.8(9) . . ?
C26' C21' Ti3 122.2(11) . . ?
C23' C22' C21' 107.4(8) . . ?
C23' C22' C27' 118.5(19) . . ?
C21' C22' C27' 133.5(19) . . ?
C23' C22' Ti3 72.6(10) . . ?
C21' C22' Ti3 73.5(9) . . ?
C27' C22' Ti3 125.5(13) . . ?
C24' C23' C22' 108.6(8) . . ?
C24' C23' C28' 118(2) . . ?
C22' C23' C28' 134(2) . . ?
C24' C23' Ti3 72.5(10) . . ?
C22' C23' Ti3 72.9(10) . . ?
C28' C23' Ti3 123.3(13) . . ?
C23' C24' C25' 108.5(8) . . ?
C23' C24' C29' 136(2) . . ?
C25' C24' C29' 115(2) . . ?
C23' C24' Ti3 73.2(10) . . ?
C25' C24' Ti3 73.8(9) . . ?
C29' C24' Ti3 125.7(14) . . ?
C24' C25' C21' 107.7(8) . . ?
C24' C25' C30' 136(2) . . ?
C21' C25' C30' 115.4(19) . . ?
C24' C25' Ti3 71.8(10) . . ?
C21' C25' Ti3 73.1(8) . . ?
C30' C25' Ti3 127.1(12) . . ?
C21' C26' H26D 109.5 . . ?
C21' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C21' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C22' C27' H27D 109.5 . . ?
C22' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C22' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C23' C28' H28D 109.5 . . ?
C23' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C23' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C24' C29' H29D 109.5 . . ?
C24' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C24' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C25' C30' H30D 109.5 . . ?
C25' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C25' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
S6 C31 S4 113.7(3) . . ?
S6 C31 S5 113.5(3) . . ?
S4 C31 S5 102.4(3) . . ?
S6 C31 H31 109.0 . . ?
S4 C31 H31 109.0 . . ?
S5 C31 H31 109.0 . . ?
Ti1 S1 Ti2 92.23(6) . . ?
Ti3 S2 Ti2 92.40(6) . . ?
Ti1 S3 Ti3 92.18(6) . . ?
C31 S4 Ti2 93.4(2) . . ?
C31 S4 Ti1 109.3(2) . . ?
Ti2 S4 Ti1 83.59(6) . . ?
C31 S5 Ti2 93.4(2) . . ?
C31 S5 Ti3 109.1(2) . . ?
Ti2 S5 Ti3 83.90(6) . . ?
C31 S6 S7 94.5(2) . . ?
S6 S7 Ti3 111.50(8) . . ?
S6 S7 Ti1 111.87(8) . . ?
Ti3 S7 Ti1 84.93(6) . . ?
S1 Ti1 S3 95.15(7) . . ?
S1 Ti1 C4' 88.3(4) . . ?
S3 Ti1 C4' 137.1(5) . . ?
S1 Ti1 C3 105.6(5) . . ?
S3 Ti1 C3 88.7(3) . . ?
S1 Ti1 C1 129.8(4) . . ?
S3 Ti1 C1 127.7(4) . . ?
C3 Ti1 C1 57.9(4) . . ?
S1 Ti1 C2 138.6(4) . . ?
S3 Ti1 C2 95.0(4) . . ?
C3 Ti1 C2 34.8(4) . . ?
C1 Ti1 C2 34.5(4) . . ?
S1 Ti1 C3' 88.0(4) . . ?
S3 Ti1 C3' 102.6(6) . . ?
C4' Ti1 C3' 34.7(4) . . ?
S1 Ti1 C4 82.1(3) . . ?
S3 Ti1 C4 116.0(4) . . ?
C3 Ti1 C4 34.5(3) . . ?
C1 Ti1 C4 57.8(4) . . ?
C2 Ti1 C4 57.4(4) . . ?
S1 Ti1 C5' 119.6(5) . . ?
S3 Ti1 C5' 136.0(4) . . ?
C4' Ti1 C5' 34.4(4) . . ?
C3' Ti1 C5' 56.8(5) . . ?
S1 Ti1 C5 95.5(4) . . ?
S3 Ti1 C5 146.2(3) . . ?
C3 Ti1 C5 57.5(4) . . ?
C1 Ti1 C5 34.5(4) . . ?
C2 Ti1 C5 57.1(4) . . ?
C4 Ti1 C5 34.8(3) . . ?
S1 Ti1 C2' 118.6(5) . . ?
S3 Ti1 C2' 84.4(3) . . ?
C4' Ti1 C2' 57.2(4) . . ?
C3' Ti1 C2' 34.2(4) . . ?
C5' Ti1 C2' 56.4(4) . . ?
S1 Ti1 C1' 142.7(4) . . ?
S3 Ti1 C1' 102.6(4) . . ?
C4' Ti1 C1' 56.6(5) . . ?
C3' Ti1 C1' 56.3(4) . . ?
C5' Ti1 C1' 33.6(4) . . ?
C2' Ti1 C1' 33.7(4) . . ?
C13' Ti2 S1 89.7(8) . . ?
C13' Ti2 S2 135.8(10) . . ?
S1 Ti2 S2 95.46(7) . . ?
S1 Ti2 C11 108.6(4) . . ?
S2 Ti2 C11 86.0(2) . . ?
S1 Ti2 C15 141.5(3) . . ?
S2 Ti2 C15 93.3(3) . . ?
C11 Ti2 C15 34.9(3) . . ?
S1 Ti2 C12 84.5(2) . . ?
S2 Ti2 C12 113.5(3) . . ?
C11 Ti2 C12 34.8(3) . . ?
C15 Ti2 C12 57.7(3) . . ?
S1 Ti2 C14 131.1(3) . . ?
S2 Ti2 C14 126.5(3) . . ?
C11 Ti2 C14 58.0(3) . . ?
C15 Ti2 C14 34.6(3) . . ?
C12 Ti2 C14 58.0(3) . . ?
S1 Ti2 C13 96.6(3) . . ?
S2 Ti2 C13 143.9(2) . . ?
C11 Ti2 C13 57.8(3) . . ?
C15 Ti2 C13 57.5(3) . . ?
C12 Ti2 C13 34.9(3) . . ?
C14 Ti2 C13 34.7(3) . . ?
C13' Ti2 C12' 34.5(6) . . ?
S1 Ti2 C12' 95.4(8) . . ?
S2 Ti2 C12' 101.4(10) . . ?
C13' Ti2 C11' 57.1(8) . . ?
S1 Ti2 C11' 126.8(11) . . ?
S2 Ti2 C11' 86.0(6) . . ?
C12' Ti2 C11' 33.6(5) . . ?
C13' Ti2 C14' 34.4(6) . . ?
S1 Ti2 C14' 118.5(10) . . ?
S2 Ti2 C14' 138.8(9) . . ?
C12' Ti2 C14' 55.8(7) . . ?
C11' Ti2 C14' 55.6(7) . . ?
C13' Ti2 S5 130.8(10) . . ?
S1 Ti2 S5 128.56(6) . . ?
S2 Ti2 S5 76.91(6) . . ?
C11 Ti2 S5 121.2(4) . . ?
C15 Ti2 S5 89.9(3) . . ?
C12 Ti2 S5 145.5(2) . . ?
C14 Ti2 S5 88.9(2) . . ?
C13 Ti2 S5 119.4(3) . . ?
C12' Ti2 S5 136.0(8) . . ?
C11' Ti2 S5 103.6(10) . . ?
C14' Ti2 S5 96.5(9) . . ?
S2 Ti3 C21 105.3(5) . . ?
S2 Ti3 S3 94.74(7) . . ?
C21 Ti3 S3 89.4(3) . . ?
S2 Ti3 C24' 141.6(4) . . ?
S3 Ti3 C24' 106.7(6) . . ?
S2 Ti3 C22 84.1(3) . . ?
C21 Ti3 C22 34.9(4) . . ?
S3 Ti3 C22 118.9(5) . . ?
S2 Ti3 C23' 113.9(6) . . ?
S3 Ti3 C23' 139.8(5) . . ?
C24' Ti3 C23' 34.3(4) . . ?
S2 Ti3 C22' 84.5(4) . . ?
S3 Ti3 C22' 132.7(5) . . ?
C24' Ti3 C22' 57.5(4) . . ?
C23' Ti3 C22' 34.5(4) . . ?
S2 Ti3 C23 99.6(4) . . ?
C21 Ti3 C23 57.7(3) . . ?
S3 Ti3 C23 146.5(3) . . ?
C22 Ti3 C23 34.5(4) . . ?
S2 Ti3 C24 134.3(4) . . ?
C21 Ti3 C24 57.3(3) . . ?
S3 Ti3 C24 123.8(4) . . ?
C22 Ti3 C24 57.4(3) . . ?
C23 Ti3 C24 34.8(3) . . ?
S2 Ti3 C25 138.9(4) . . ?
C21 Ti3 C25 34.3(3) . . ?
S3 Ti3 C25 92.4(3) . . ?
C22 Ti3 C25 57.3(4) . . ?
C23 Ti3 C25 57.5(3) . . ?
C24 Ti3 C25 34.3(3) . . ?
S2 Ti3 C25' 121.5(5) . . ?
S3 Ti3 C25' 84.4(3) . . ?
C24' Ti3 C25' 34.4(4) . . ?
C23' Ti3 C25' 57.1(4) . . ?
C22' Ti3 C25' 57.5(4) . . ?
S2 Ti3 C21' 88.9(4) . . ?
S3 Ti3 C21' 98.2(4) . . ?
C24' Ti3 C21' 57.2(4) . . ?
C23' Ti3 C21' 57.1(4) . . ?
C22' Ti3 C21' 34.6(4) . . ?
C25' Ti3 C21' 34.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -3(2) . . . . ?
C6 C1 C2 C3 -173(2) . . . . ?
Ti1 C1 C2 C3 63.7(13) . . . . ?
C5 C1 C2 C7 172.3(19) . . . . ?
C6 C1 C2 C7 3(4) . . . . ?
Ti1 C1 C2 C7 -121(2) . . . . ?
C5 C1 C2 Ti1 -67.0(14) . . . . ?
C6 C1 C2 Ti1 123(2) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C7 C2 C3 C4 -173.2(19) . . . . ?
Ti1 C2 C3 C4 66.0(11) . . . . ?
C1 C2 C3 C8 175.5(18) . . . . ?
C7 C2 C3 C8 0(3) . . . . ?
Ti1 C2 C3 C8 -120.7(16) . . . . ?
C1 C2 C3 Ti1 -63.8(15) . . . . ?
C7 C2 C3 Ti1 121(2) . . . . ?
C2 C3 C4 C5 -0.3(19) . . . . ?
C8 C3 C4 C5 -173.4(16) . . . . ?
Ti1 C3 C4 C5 65.2(11) . . . . ?
C2 C3 C4 C9 174.1(16) . . . . ?
C8 C3 C4 C9 1(3) . . . . ?
Ti1 C3 C4 C9 -120.4(15) . . . . ?
C2 C3 C4 Ti1 -65.4(12) . . . . ?
C8 C3 C4 Ti1 121.4(17) . . . . ?
C2 C1 C5 C4 3(2) . . . . ?
C6 C1 C5 C4 173.4(18) . . . . ?
Ti1 C1 C5 C4 -62.8(11) . . . . ?
C2 C1 C5 C10 -174.7(19) . . . . ?
C6 C1 C5 C10 -4(3) . . . . ?
Ti1 C1 C5 C10 119.4(18) . . . . ?
C2 C1 C5 Ti1 65.9(15) . . . . ?
C6 C1 C5 Ti1 -124(2) . . . . ?
C3 C4 C5 C1 -1.7(19) . . . . ?
C9 C4 C5 C1 -176.0(17) . . . . ?
Ti1 C4 C5 C1 62.2(13) . . . . ?
C3 C4 C5 C10 176.2(16) . . . . ?
C9 C4 C5 C10 2(3) . . . . ?
Ti1 C4 C5 C10 -119.8(17) . . . . ?
C3 C4 C5 Ti1 -64.0(10) . . . . ?
C9 C4 C5 Ti1 121.8(16) . . . . ?
C5' C1' C2' C3' 1(2) . . . . ?
C6' C1' C2' C3' -176(2) . . . . ?
Ti1 C1' C2' C3' 64.3(12) . . . . ?
C5' C1' C2' C7' 170(2) . . . . ?
C6' C1' C2' C7' -7(4) . . . . ?
Ti1 C1' C2' C7' -127(2) . . . . ?
C5' C1' C2' Ti1 -63.1(17) . . . . ?
C6' C1' C2' Ti1 120(2) . . . . ?
C1' C2' C3' C4' -2(2) . . . . ?
C7' C2' C3' C4' -172.1(16) . . . . ?
Ti1 C2' C3' C4' 64.3(12) . . . . ?
C1' C2' C3' C8' 173(2) . . . . ?
C7' C2' C3' C8' 2(3) . . . . ?
Ti1 C2' C3' C8' -121(2) . . . . ?
C1' C2' C3' Ti1 -66.0(14) . . . . ?
C7' C2' C3' Ti1 123.6(16) . . . . ?
C2' C3' C4' C5' 2(2) . . . . ?
C8' C3' C4' C5' -173.3(18) . . . . ?
Ti1 C3' C4' C5' 67.6(14) . . . . ?
C2' C3' C4' C9' 176(2) . . . . ?
C8' C3' C4' C9' 1(3) . . . . ?
Ti1 C3' C4' C9' -118(2) . . . . ?
C2' C3' C4' Ti1 -65.9(12) . . . . ?
C8' C3' C4' Ti1 119.1(16) . . . . ?
C2' C1' C5' C4' 0(3) . . . . ?
C6' C1' C5' C4' 177(3) . . . . ?
Ti1 C1' C5' C4' -63.3(15) . . . . ?
C2' C1' C5' C10' -177(2) . . . . ?
C6' C1' C5' C10' 0(4) . . . . ?
Ti1 C1' C5' C10' 120(2) . . . . ?
C2' C1' C5' Ti1 63.2(15) . . . . ?
C6' C1' C5' Ti1 -120(3) . . . . ?
C3' C4' C5' C1' -1(2) . . . . ?
C9' C4' C5' C1' -176(2) . . . . ?
Ti1 C4' C5' C1' 65.7(17) . . . . ?
C3' C4' C5' C10' 175(2) . . . . ?
C9' C4' C5' C10' 0(4) . . . . ?
Ti1 C4' C5' C10' -118(3) . . . . ?
C3' C4' C5' Ti1 -66.7(13) . . . . ?
C9' C4' C5' Ti1 118.3(18) . . . . ?
C15 C11 C12 C13 0.2(10) . . . . ?
C16 C11 C12 C13 174.8(9) . . . . ?
Ti2 C11 C12 C13 -64.8(7) . . . . ?
C15 C11 C12 C17 -173.3(9) . . . . ?
C16 C11 C12 C17 1.3(14) . . . . ?
Ti2 C11 C12 C17 121.7(10) . . . . ?
C15 C11 C12 Ti2 65.0(6) . . . . ?
C16 C11 C12 Ti2 -120.4(9) . . . . ?
C11 C12 C13 C14 0.4(11) . . . . ?
C17 C12 C13 C14 174.0(9) . . . . ?
Ti2 C12 C13 C14 -63.9(7) . . . . ?
C11 C12 C13 C18 -177.2(11) . . . . ?
C17 C12 C13 C18 -3.5(17) . . . . ?
Ti2 C12 C13 C18 118.5(12) . . . . ?
C11 C12 C13 Ti2 64.3(6) . . . . ?
C17 C12 C13 Ti2 -122.1(10) . . . . ?
C12 C13 C14 C15 -0.8(11) . . . . ?
C18 C13 C14 C15 176.6(11) . . . . ?
Ti2 C13 C14 C15 -64.6(6) . . . . ?
C12 C13 C14 C19 -174.9(9) . . . . ?
C18 C13 C14 C19 2.6(18) . . . . ?
Ti2 C13 C14 C19 121.3(10) . . . . ?
C12 C13 C14 Ti2 63.8(7) . . . . ?
C18 C13 C14 Ti2 -118.7(13) . . . . ?
C13 C14 C15 C11 1.0(10) . . . . ?
C19 C14 C15 C11 175.1(9) . . . . ?
Ti2 C14 C15 C11 -63.9(6) . . . . ?
C13 C14 C15 C20 -175.9(10) . . . . ?
C19 C14 C15 C20 -1.9(15) . . . . ?
Ti2 C14 C15 C20 119.1(10) . . . . ?
C13 C14 C15 Ti2 64.9(7) . . . . ?
C19 C14 C15 Ti2 -121.0(9) . . . . ?
C12 C11 C15 C14 -0.8(10) . . . . ?
C16 C11 C15 C14 -175.2(9) . . . . ?
Ti2 C11 C15 C14 64.3(6) . . . . ?
C12 C11 C15 C20 176.3(9) . . . . ?
C16 C11 C15 C20 1.8(14) . . . . ?
Ti2 C11 C15 C20 -118.6(9) . . . . ?
C12 C11 C15 Ti2 -65.1(6) . . . . ?
C16 C11 C15 Ti2 120.5(9) . . . . ?
C15' C11' C12' C13' 9(5) . . . . ?
C16' C11' C12' C13' -177(4) . . . . ?
Ti2 C11' C12' C13' -60(3) . . . . ?
C15' C11' C12' C17' 177(5) . . . . ?
C16' C11' C12' C17' -9(7) . . . . ?
Ti2 C11' C12' C17' 107(6) . . . . ?
C15' C11' C12' Ti2 70(3) . . . . ?
C16' C11' C12' Ti2 -116(3) . . . . ?
C11' C12' C13' C14' -9(5) . . . . ?
C17' C12' C13' C14' 179(4) . . . . ?
Ti2 C12' C13' C14' -72(3) . . . . ?
C11' C12' C13' C18' -170(6) . . . . ?
C17' C12' C13' C18' 17(9) . . . . ?
Ti2 C12' C13' C18' 126(7) . . . . ?
C11' C12' C13' Ti2 63(3) . . . . ?
C17' C12' C13' Ti2 -109(3) . . . . ?
C12' C13' C14' C15' 5(5) . . . . ?
C18' C13' C14' C15' 174(4) . . . . ?
Ti2 C13' C14' C15' -67(3) . . . . ?
C12' C13' C14' C19' -177(6) . . . . ?
C18' C13' C14' C19' -9(9) . . . . ?
Ti2 C13' C14' C19' 111(6) . . . . ?
C12' C13' C14' Ti2 72(3) . . . . ?
C18' C13' C14' Ti2 -120(4) . . . . ?
C13' C14' C15' C11' 1(5) . . . . ?
C19' C14' C15' C11' -178(3) . . . . ?
Ti2 C14' C15' C11' -61(3) . . . . ?
C13' C14' C15' C20' -177(6) . . . . ?
C19' C14' C15' C20' 4(8) . . . . ?
Ti2 C14' C15' C20' 122(6) . . . . ?
C13' C14' C15' Ti2 61(3) . . . . ?
C19' C14' C15' Ti2 -117(3) . . . . ?
C12' C11' C15' C14' -6(4) . . . . ?
C16' C11' C15' C14' -177(5) . . . . ?
Ti2 C11' C15' C14' 61(3) . . . . ?
C12' C11' C15' C20' 172(3) . . . . ?
C16' C11' C15' C20' 2(7) . . . . ?
Ti2 C11' C15' C20' -120(3) . . . . ?
C12' C11' C15' Ti2 -67(3) . . . . ?
C16' C11' C15' Ti2 122(6) . . . . ?
C25 C21 C22 C23 1.9(17) . . . . ?
C26 C21 C22 C23 178.6(12) . . . . ?
Ti3 C21 C22 C23 -64.7(11) . . . . ?
C25 C21 C22 C27 -173.6(17) . . . . ?
C26 C21 C22 C27 3(3) . . . . ?
Ti3 C21 C22 C27 119.8(19) . . . . ?
C25 C21 C22 Ti3 66.6(9) . . . . ?
C26 C21 C22 Ti3 -116.7(11) . . . . ?
C21 C22 C23 C24 -1.0(16) . . . . ?
C27 C22 C23 C24 175.5(12) . . . . ?
Ti3 C22 C23 C24 -64.7(9) . . . . ?
C21 C22 C23 C28 -173.1(14) . . . . ?
C27 C22 C23 C28 3(3) . . . . ?
Ti3 C22 C23 C28 123.2(16) . . . . ?
C21 C22 C23 Ti3 63.7(10) . . . . ?
C27 C22 C23 Ti3 -119.9(13) . . . . ?
C22 C23 C24 C25 -0.2(15) . . . . ?
C28 C23 C24 C25 173.4(11) . . . . ?
Ti3 C23 C24 C25 -64.7(8) . . . . ?
C22 C23 C24 C29 -172.2(14) . . . . ?
C28 C23 C24 C29 1(2) . . . . ?
Ti3 C23 C24 C29 123.4(14) . . . . ?
C22 C23 C24 Ti3 64.5(10) . . . . ?
C28 C23 C24 Ti3 -121.9(11) . . . . ?
C22 C21 C25 C24 -2.0(15) . . . . ?
C26 C21 C25 C24 -177.9(14) . . . . ?
Ti3 C21 C25 C24 64.1(9) . . . . ?
C22 C21 C25 C30 175.1(12) . . . . ?
C26 C21 C25 C30 -1(2) . . . . ?
Ti3 C21 C25 C30 -118.8(11) . . . . ?
C22 C21 C25 Ti3 -66.1(10) . . . . ?
C26 C21 C25 Ti3 118.0(16) . . . . ?
C23 C24 C25 C21 1.4(14) . . . . ?
C29 C24 C25 C21 174.6(11) . . . . ?
Ti3 C24 C25 C21 -63.1(9) . . . . ?
C23 C24 C25 C30 -175.2(14) . . . . ?
C29 C24 C25 C30 -2(2) . . . . ?
Ti3 C24 C25 C30 120.2(15) . . . . ?
C23 C24 C25 Ti3 64.5(8) . . . . ?
C29 C24 C25 Ti3 -122.2(11) . . . . ?
C25' C21' C22' C23' -1(2) . . . . ?
C26' C21' C22' C23' 177.3(16) . . . . ?
Ti3 C21' C22' C23' -65.2(13) . . . . ?
C25' C21' C22' C27' -172(2) . . . . ?
C26' C21' C22' C27' 6(3) . . . . ?
Ti3 C21' C22' C27' 124(2) . . . . ?
C25' C21' C22' Ti3 64.0(11) . . . . ?
C26' C21' C22' Ti3 -117.6(13) . . . . ?
C21' C22' C23' C24' 2(2) . . . . ?
C27' C22' C23' C24' 174.3(17) . . . . ?
Ti3 C22' C23' C24' -64.2(14) . . . . ?
C21' C22' C23' C28' -174(2) . . . . ?
C27' C22' C23' C28' -1(3) . . . . ?
Ti3 C22' C23' C28' 120(2) . . . . ?
C21' C22' C23' Ti3 65.8(12) . . . . ?
C27' C22' C23' Ti3 -121.5(17) . . . . ?
C22' C23' C24' C25' -1(2) . . . . ?
C28' C23' C24' C25' 175.1(17) . . . . ?
Ti3 C23' C24' C25' -65.9(13) . . . . ?
C22' C23' C24' C29' -171(2) . . . . ?
C28' C23' C24' C29' 5(3) . . . . ?
Ti3 C23' C24' C29' 124(3) . . . . ?
C22' C23' C24' Ti3 64.5(14) . . . . ?
C28' C23' C24' Ti3 -119.0(17) . . . . ?
C23' C24' C25' C21' 1(2) . . . . ?
C29' C24' C25' C21' 172.9(16) . . . . ?
Ti3 C24' C25' C21' -64.8(12) . . . . ?
C23' C24' C25' C30' -169(2) . . . . ?
C29' C24' C25' C30' 3(3) . . . . ?
Ti3 C24' C25' C30' 125(2) . . . . ?
C23' C24' C25' Ti3 65.5(14) . . . . ?
C29' C24' C25' Ti3 -122.3(17) . . . . ?
C22' C21' C25' C24' 0(2) . . . . ?
C26' C21' C25' C24' -177.7(18) . . . . ?
Ti3 C21' C25' C24' 63.9(13) . . . . ?
C22' C21' C25' C30' 172.8(15) . . . . ?
C26' C21' C25' C30' -5(3) . . . . ?
Ti3 C21' C25' C30' -123.6(14) . . . . ?
C22' C21' C25' Ti3 -63.6(12) . . . . ?
C26' C21' C25' Ti3 118.3(19) . . . . ?
S6 C31 S4 Ti2 132.2(3) . . . . ?
S5 C31 S4 Ti2 9.3(3) . . . . ?
S6 C31 S4 Ti1 47.8(4) . . . . ?
S5 C31 S4 Ti1 -75.1(3) . . . . ?
S6 C31 S5 Ti2 -132.3(3) . . . . ?
S4 C31 S5 Ti2 -9.3(3) . . . . ?
S6 C31 S5 Ti3 -47.6(4) . . . . ?
S4 C31 S5 Ti3 75.4(3) . . . . ?
S4 C31 S6 S7 -58.1(3) . . . . ?
S5 C31 S6 S7 58.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C31 H31 S3 0.99 2.73 3.671(6) 159.9 1_455 yes
C31 H31 S3 0.99 2.73 3.671(6) 159.9 1_455 yes

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.094



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DG9BN
_database_code_depnum_ccdc_archive 'CCDC 2443323'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-28 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 O Se7 Ti4'
_chemical_formula_weight         1301.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.213(6)
_cell_length_b                   15.696(6)
_cell_length_c                   16.942(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.931(14)
_cell_angle_gamma                90
_cell_volume                     4837(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    266(2)
_cell_measurement_reflns_used    9217
_cell_measurement_theta_min      2.4060
_cell_measurement_theta_max      26.3185

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.933
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5702
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      266(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35941
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.595
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5924
_reflns_number_gt                4488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5924
_refine_ls_number_parameters     236
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.08243(19) 0.0736(2) 0.3770(2) 0.0452(8) Uani 1 1 d . U . . .
C2 C 0.11806(17) 0.1354(2) 0.4244(2) 0.0443(8) Uani 1 1 d . U . . .
C3 C 0.06716(17) 0.1714(2) 0.4751(2) 0.0408(7) Uani 1 1 d . U . . .
C4 C -0.00221(17) 0.1330(2) 0.4554(2) 0.0419(7) Uani 1 1 d . U . . .
C5 C 0.00759(18) 0.0717(2) 0.3962(2) 0.0442(8) Uani 1 1 d . U . . .
C6 C 0.1206(3) 0.0087(3) 0.3290(3) 0.0727(13) Uani 1 1 d . U . . .
H6A H 0.084718 -0.026730 0.301596 0.109 Uiso 1 1 calc R U . . .
H6B H 0.149762 0.037090 0.291400 0.109 Uiso 1 1 calc R U . . .
H6C H 0.151854 -0.025877 0.363306 0.109 Uiso 1 1 calc R U . . .
C7 C -0.0475(2) 0.0041(2) 0.3716(3) 0.0731(13) Uani 1 1 d . U . . .
H7A H -0.028373 -0.029941 0.330245 0.110 Uiso 1 1 calc R U . . .
H7B H -0.056607 -0.031517 0.416106 0.110 Uiso 1 1 calc R U . . .
H7C H -0.092542 0.030531 0.352738 0.110 Uiso 1 1 calc R U . . .
C8 C -0.0713(2) 0.1467(3) 0.4977(3) 0.0660(12) Uani 1 1 d . U . . .
H8A H -0.064012 0.192107 0.535243 0.099 Uiso 1 1 calc R U . . .
H8B H -0.110523 0.161430 0.460154 0.099 Uiso 1 1 calc R U . . .
H8C H -0.083709 0.095399 0.524803 0.099 Uiso 1 1 calc R U . . .
C9 C 0.0855(2) 0.2271(3) 0.5439(2) 0.0635(11) Uani 1 1 d . U . . .
H9A H 0.041177 0.242982 0.568433 0.095 Uiso 1 1 calc R U . . .
H9B H 0.117267 0.197014 0.581277 0.095 Uiso 1 1 calc R U . . .
H9C H 0.109975 0.277368 0.526480 0.095 Uiso 1 1 calc R U . . .
C10 C 0.19976(18) 0.1515(3) 0.4287(3) 0.0735(14) Uani 1 1 d . U . . .
H10A H 0.210939 0.197063 0.465243 0.110 Uiso 1 1 calc R U . . .
H10B H 0.225085 0.100836 0.446433 0.110 Uiso 1 1 calc R U . . .
H10C H 0.215279 0.166983 0.377369 0.110 Uiso 1 1 calc R U . . .
C11 C 0.20988(16) 0.3499(2) 0.1611(2) 0.0453(8) Uani 1 1 d . U . . .
C12 C 0.21992(16) 0.3855(2) 0.2367(2) 0.0474(8) Uani 1 1 d . U . . .
C13 C 0.18621(17) 0.4684(2) 0.2344(2) 0.0497(9) Uani 1 1 d . U . . .
C14 C 0.15510(18) 0.4791(2) 0.1568(3) 0.0535(9) Uani 1 1 d . U . . .
C15 C 0.17052(17) 0.4077(3) 0.1124(2) 0.0510(9) Uani 1 1 d . U . . .
C16 C 0.2472(2) 0.2719(3) 0.1308(3) 0.0786(15) Uani 1 1 d . U . . .
H16A H 0.270823 0.241560 0.174267 0.118 Uiso 1 1 calc R U . . .
H16B H 0.211390 0.235639 0.104213 0.118 Uiso 1 1 calc R U . . .
H16C H 0.283357 0.288555 0.094424 0.118 Uiso 1 1 calc R U . . .
C17 C 0.2690(2) 0.3511(3) 0.3020(3) 0.0819(15) Uani 1 1 d . U . . .
H17A H 0.266287 0.386885 0.347716 0.123 Uiso 1 1 calc R U . . .
H17B H 0.253795 0.294428 0.314701 0.123 Uiso 1 1 calc R U . . .
H17C H 0.318736 0.349871 0.285673 0.123 Uiso 1 1 calc R U . . .
C18 C 0.1910(3) 0.5335(3) 0.2984(3) 0.0922(18) Uani 1 1 d . U . . .
H18A H 0.214693 0.509198 0.345034 0.138 Uiso 1 1 calc R U . . .
H18B H 0.218866 0.581443 0.281527 0.138 Uiso 1 1 calc R U . . .
H18C H 0.142352 0.551809 0.309884 0.138 Uiso 1 1 calc R U . . .
C19 C 0.1204(2) 0.5594(3) 0.1240(4) 0.100(2) Uani 1 1 d . U . . .
H19A H 0.115190 0.599725 0.165964 0.149 Uiso 1 1 calc R U . . .
H19B H 0.150910 0.583314 0.085101 0.149 Uiso 1 1 calc R U . . .
H19C H 0.072787 0.546518 0.099916 0.149 Uiso 1 1 calc R U . . .
C20 C 0.1617(2) 0.4015(4) 0.0227(3) 0.0950(17) Uani 1 1 d . U . . .
H20A H 0.175908 0.345680 0.006170 0.143 Uiso 1 1 calc R U . . .
H20B H 0.111258 0.411623 0.006093 0.143 Uiso 1 1 calc R U . . .
H20C H 0.192310 0.443381 -0.000598 0.143 Uiso 1 1 calc R U . . .
O1 O 0.000000 0.29813(16) 0.250000 0.0262(6) Uani 1 2 d S T P . .
Se1 Se 0.10477(2) 0.18669(2) 0.21683(2) 0.03316(9) Uani 1 1 d . . . . .
Se2 Se 0.10941(2) 0.34687(2) 0.37515(2) 0.03734(9) Uani 1 1 d . . . . .
Se3 Se -0.01004(2) 0.35029(2) 0.41623(2) 0.03775(9) Uani 1 1 d . . . . .
Se4 Se 0.000000 0.47806(3) 0.250000 0.03985(12) Uani 1 2 d S T P . .
Ti1 Ti 0.02876(3) 0.21201(3) 0.33928(3) 0.02856(12) Uani 1 1 d . . . . .
Ti2 Ti 0.08958(3) 0.36194(3) 0.21745(3) 0.03027(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.397(5) . ?
C1 C5 1.417(5) . ?
C1 C6 1.496(5) . ?
C1 Ti1 2.454(3) . ?
C2 C3 1.415(5) . ?
C2 C10 1.507(5) . ?
C2 Ti1 2.435(3) . ?
C3 C4 1.424(5) . ?
C3 C9 1.480(5) . ?
C3 Ti1 2.455(3) . ?
C4 C5 1.408(5) . ?
C4 C8 1.495(5) . ?
C4 Ti1 2.416(3) . ?
C5 C7 1.504(5) . ?
C5 Ti1 2.442(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.399(5) . ?
C11 C12 1.401(5) . ?
C11 C16 1.505(5) . ?
C11 Ti2 2.442(3) . ?
C12 C13 1.437(5) . ?
C12 C17 1.488(5) . ?
C12 Ti2 2.408(3) . ?
C13 C14 1.415(6) . ?
C13 C18 1.489(6) . ?
C13 Ti2 2.433(3) . ?
C14 C15 1.387(5) . ?
C14 C19 1.505(5) . ?
C14 Ti2 2.446(3) . ?
C15 C20 1.522(6) . ?
C15 Ti2 2.475(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O1 Ti2 2.0153(14) . ?
O1 Ti2 2.0153(14) 2 ?
O1 Ti1 2.0757(18) 2 ?
O1 Ti1 2.0757(18) . ?
Se1 Ti1 2.5831(10) . ?
Se1 Ti1 2.5959(10) 2 ?
Se1 Ti2 2.7646(12) . ?
Se2 Se3 2.3185(8) . ?
Se2 Ti1 2.6300(9) . ?
Se2 Ti2 2.6881(13) . ?
Se3 Ti2 2.6317(11) 2 ?
Se3 Ti1 2.6465(10) . ?
Se4 Ti2 2.5259(9) . ?
Se4 Ti2 2.5260(9) 2 ?
Ti1 Ti1 3.1504(16) 2 ?
Ti1 Ti2 3.3008(11) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.9(3) . . ?
C2 C1 C6 124.7(3) . . ?
C5 C1 C6 126.1(4) . . ?
C2 C1 Ti1 72.64(18) . . ?
C5 C1 Ti1 72.69(18) . . ?
C6 C1 Ti1 130.6(3) . . ?
C1 C2 C3 109.1(3) . . ?
C1 C2 C10 125.0(3) . . ?
C3 C2 C10 125.4(4) . . ?
C1 C2 Ti1 74.15(19) . . ?
C3 C2 Ti1 73.96(18) . . ?
C10 C2 Ti1 125.0(2) . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 C9 125.9(3) . . ?
C4 C3 C9 126.6(3) . . ?
C2 C3 Ti1 72.42(19) . . ?
C4 C3 Ti1 71.52(19) . . ?
C9 C3 Ti1 128.8(2) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 C8 125.5(3) . . ?
C3 C4 C8 125.8(3) . . ?
C5 C4 Ti1 74.16(19) . . ?
C3 C4 Ti1 74.50(19) . . ?
C8 C4 Ti1 123.6(2) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 C7 124.9(3) . . ?
C1 C5 C7 125.9(4) . . ?
C4 C5 Ti1 72.15(18) . . ?
C1 C5 Ti1 73.65(18) . . ?
C7 C5 Ti1 130.1(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.6(3) . . ?
C15 C11 C16 123.6(4) . . ?
C12 C11 C16 126.7(4) . . ?
C15 C11 Ti2 74.79(18) . . ?
C12 C11 Ti2 71.90(17) . . ?
C16 C11 Ti2 128.8(2) . . ?
C11 C12 C13 107.5(3) . . ?
C11 C12 C17 125.5(4) . . ?
C13 C12 C17 126.0(4) . . ?
C11 C12 Ti2 74.52(18) . . ?
C13 C12 Ti2 73.66(17) . . ?
C17 C12 Ti2 126.6(2) . . ?
C14 C13 C12 106.5(3) . . ?
C14 C13 C18 126.9(4) . . ?
C12 C13 C18 126.3(4) . . ?
C14 C13 Ti2 73.68(19) . . ?
C12 C13 Ti2 71.80(17) . . ?
C18 C13 Ti2 124.9(2) . . ?
C15 C14 C13 109.0(3) . . ?
C15 C14 C19 124.7(4) . . ?
C13 C14 C19 125.8(4) . . ?
C15 C14 Ti2 74.78(19) . . ?
C13 C14 Ti2 72.61(18) . . ?
C19 C14 Ti2 125.5(2) . . ?
C14 C15 C11 108.4(4) . . ?
C14 C15 C20 125.4(4) . . ?
C11 C15 C20 124.9(4) . . ?
C14 C15 Ti2 72.49(19) . . ?
C11 C15 Ti2 72.15(19) . . ?
C20 C15 Ti2 131.5(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Ti2 O1 Ti2 120.40(13) . 2 ?
Ti2 O1 Ti1 107.57(3) . 2 ?
Ti2 O1 Ti1 110.21(3) 2 2 ?
Ti2 O1 Ti1 110.21(3) . . ?
Ti2 O1 Ti1 107.57(3) 2 . ?
Ti1 O1 Ti1 98.73(11) 2 . ?
Ti1 Se1 Ti1 74.93(3) . 2 ?
Ti1 Se1 Ti2 77.647(18) . . ?
Ti1 Se1 Ti2 75.942(17) 2 . ?
Se3 Se2 Ti1 64.30(2) . . ?
Se3 Se2 Ti2 102.47(2) . . ?
Ti1 Se2 Ti2 78.24(2) . . ?
Se2 Se3 Ti2 103.12(3) . 2 ?
Se2 Se3 Ti1 63.568(18) . . ?
Ti2 Se3 Ti1 77.42(3) 2 . ?
Ti2 Se4 Ti2 87.63(4) . 2 ?
O1 Ti1 C4 150.08(8) . . ?
O1 Ti1 C2 152.74(8) . . ?
C4 Ti1 C2 56.04(11) . . ?
O1 Ti1 C5 146.69(10) . . ?
C4 Ti1 C5 33.69(12) . . ?
C2 Ti1 C5 55.62(11) . . ?
O1 Ti1 C1 148.09(10) . . ?
C4 Ti1 C1 55.93(11) . . ?
C2 Ti1 C1 33.21(12) . . ?
C5 Ti1 C1 33.65(11) . . ?
O1 Ti1 C3 154.33(10) . . ?
C4 Ti1 C3 33.99(11) . . ?
C2 Ti1 C3 33.63(11) . . ?
C5 Ti1 C3 55.90(12) . . ?
C1 Ti1 C3 55.62(12) . . ?
O1 Ti1 Se1 68.93(4) . . ?
C4 Ti1 Se1 137.04(8) . . ?
C2 Ti1 Se1 91.73(9) . . ?
C5 Ti1 Se1 106.27(9) . . ?
C1 Ti1 Se1 81.40(8) . . ?
C3 Ti1 Se1 125.05(8) . . ?
O1 Ti1 Se1 68.66(4) . 2 ?
C4 Ti1 Se1 88.07(8) . 2 ?
C2 Ti1 Se1 136.55(8) . 2 ?
C5 Ti1 Se1 80.95(8) . 2 ?
C1 Ti1 Se1 108.25(9) . 2 ?
C3 Ti1 Se1 121.35(8) . 2 ?
Se1 Ti1 Se1 102.29(3) . 2 ?
O1 Ti1 Se2 76.19(5) . . ?
C4 Ti1 Se2 112.07(9) . . ?
C2 Ti1 Se2 84.98(9) . . ?
C5 Ti1 Se2 137.07(9) . . ?
C1 Ti1 Se2 116.24(9) . . ?
C3 Ti1 Se2 82.14(8) . . ?
Se1 Ti1 Se2 89.62(2) . . ?
Se1 Ti1 Se2 135.20(2) 2 . ?
O1 Ti1 Se3 76.18(6) . . ?
C4 Ti1 Se3 86.59(9) . . ?
C2 Ti1 Se3 107.49(9) . . ?
C5 Ti1 Se3 119.58(10) . . ?
C1 Ti1 Se3 135.28(9) . . ?
C3 Ti1 Se3 79.71(8) . . ?
Se1 Ti1 Se3 133.58(2) . . ?
Se1 Ti1 Se3 92.13(2) 2 . ?
Se2 Ti1 Se3 52.13(2) . . ?
O1 Ti1 Ti1 40.64(6) . 2 ?
C4 Ti1 Ti1 134.57(9) . 2 ?
C2 Ti1 Ti1 138.38(9) . 2 ?
C5 Ti1 Ti1 109.11(9) . 2 ?
C1 Ti1 Ti1 111.02(9) . 2 ?
C3 Ti1 Ti1 164.80(8) . 2 ?
Se1 Ti1 Ti1 52.72(3) . 2 ?
Se1 Ti1 Ti1 52.347(19) 2 2 ?
Se2 Ti1 Ti1 112.10(2) . 2 ?
Se3 Ti1 Ti1 112.89(2) . 2 ?
O1 Ti1 Ti2 35.60(3) . 2 ?
C4 Ti1 Ti2 115.27(8) . 2 ?
C2 Ti1 Ti2 158.58(9) . 2 ?
C5 Ti1 Ti2 130.08(8) . 2 ?
C1 Ti1 Ti2 162.29(9) . 2 ?
C3 Ti1 Ti2 127.48(8) . 2 ?
Se1 Ti1 Ti2 104.16(3) . 2 ?
Se1 Ti1 Ti2 54.34(2) 2 2 ?
Se2 Ti1 Ti2 80.92(3) . 2 ?
Se3 Ti1 Ti2 51.09(2) . 2 ?
Ti1 Ti1 Ti2 62.634(19) 2 2 ?
O1 Ti2 C12 147.73(10) . . ?
O1 Ti2 C13 154.14(10) . . ?
C12 Ti2 C13 34.54(12) . . ?
O1 Ti2 C11 145.47(10) . . ?
C12 Ti2 C11 33.58(13) . . ?
C13 Ti2 C11 56.02(11) . . ?
O1 Ti2 C14 155.16(10) . . ?
C12 Ti2 C14 56.14(12) . . ?
C13 Ti2 C14 33.71(13) . . ?
C11 Ti2 C14 55.06(11) . . ?
O1 Ti2 C15 149.46(10) . . ?
C12 Ti2 C15 55.51(12) . . ?
C13 Ti2 C15 55.38(13) . . ?
C11 Ti2 C15 33.06(12) . . ?
C14 Ti2 C15 32.73(13) . . ?
O1 Ti2 Se4 75.98(7) . . ?
C12 Ti2 Se4 120.18(10) . . ?
C13 Ti2 Se4 87.15(9) . . ?
C11 Ti2 Se4 138.05(8) . . ?
C14 Ti2 Se4 83.32(9) . . ?
C15 Ti2 Se4 111.27(10) . . ?
O1 Ti2 Se3 77.48(3) . 2 ?
C12 Ti2 Se3 128.52(10) . 2 ?
C13 Ti2 Se3 120.83(10) . 2 ?
C11 Ti2 Se3 97.10(10) . 2 ?
C14 Ti2 Se3 87.12(11) . 2 ?
C15 Ti2 Se3 73.92(9) . 2 ?
Se4 Ti2 Se3 84.53(2) . 2 ?
O1 Ti2 Se2 75.75(2) . . ?
C12 Ti2 Se2 78.31(9) . . ?
C13 Ti2 Se2 83.30(10) . . ?
C11 Ti2 Se2 107.71(10) . . ?
C14 Ti2 Se2 116.09(11) . . ?
C15 Ti2 Se2 133.29(9) . . ?
Se4 Ti2 Se2 84.37(2) . . ?
Se3 Ti2 Se2 152.78(2) 2 . ?
O1 Ti2 Se1 65.74(6) . . ?
C12 Ti2 Se1 93.18(9) . . ?
C13 Ti2 Se1 127.71(9) . . ?
C11 Ti2 Se1 80.19(8) . . ?
C14 Ti2 Se1 134.04(9) . . ?
C15 Ti2 Se1 102.86(10) . . ?
Se4 Ti2 Se1 141.69(2) . . ?
Se3 Ti2 Se1 88.760(19) 2 . ?
Se2 Ti2 Se1 84.713(18) . . ?
O1 Ti2 Ti1 36.84(4) . 2 ?
C12 Ti2 Ti1 140.67(9) . 2 ?
C13 Ti2 Ti1 168.98(9) . 2 ?
C11 Ti2 Ti1 114.62(8) . 2 ?
C14 Ti2 Ti1 137.63(11) . 2 ?
C15 Ti2 Ti1 113.67(10) . 2 ?
Se4 Ti2 Ti1 99.12(3) . 2 ?
Se3 Ti2 Ti1 51.492(18) 2 2 ?
Se2 Ti2 Ti1 106.21(2) . 2 ?
Se1 Ti2 Ti1 49.72(2) . 2 ?
O1 Ti2 Ti1 35.49(4) . . ?
C12 Ti2 Ti1 112.25(9) . . ?
C13 Ti2 Ti1 131.95(10) . . ?
C11 Ti2 Ti1 121.16(9) . . ?
C14 Ti2 Ti1 165.66(11) . . ?
C15 Ti2 Ti1 150.86(10) . . ?
Se4 Ti2 Ti1 97.73(3) . . ?
Se3 Ti2 Ti1 107.22(3) 2 . ?
Se2 Ti2 Ti1 50.11(2) . . ?
Se1 Ti2 Ti1 48.76(2) . . ?
Ti1 Ti2 Ti1 56.49(3) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.6(4) . . . . ?
C6 C1 C2 C3 -165.9(3) . . . . ?
Ti1 C1 C2 C3 66.3(2) . . . . ?
C5 C1 C2 C10 173.4(3) . . . . ?
C6 C1 C2 C10 5.8(6) . . . . ?
Ti1 C1 C2 C10 -122.0(4) . . . . ?
C5 C1 C2 Ti1 -64.6(2) . . . . ?
C6 C1 C2 Ti1 127.8(3) . . . . ?
C1 C2 C3 C4 -2.7(4) . . . . ?
C10 C2 C3 C4 -174.4(3) . . . . ?
Ti1 C2 C3 C4 63.7(2) . . . . ?
C1 C2 C3 C9 168.0(3) . . . . ?
C10 C2 C3 C9 -3.7(6) . . . . ?
Ti1 C2 C3 C9 -125.6(3) . . . . ?
C1 C2 C3 Ti1 -66.4(2) . . . . ?
C10 C2 C3 Ti1 121.9(3) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C9 C3 C4 C5 -167.9(3) . . . . ?
Ti1 C3 C4 C5 67.1(2) . . . . ?
C2 C3 C4 C8 175.2(3) . . . . ?
C9 C3 C4 C8 4.5(6) . . . . ?
Ti1 C3 C4 C8 -120.5(3) . . . . ?
C2 C3 C4 Ti1 -64.3(2) . . . . ?
C9 C3 C4 Ti1 125.1(4) . . . . ?
C3 C4 C5 C1 -1.8(4) . . . . ?
C8 C4 C5 C1 -174.2(3) . . . . ?
Ti1 C4 C5 C1 65.5(2) . . . . ?
C3 C4 C5 C7 165.9(3) . . . . ?
C8 C4 C5 C7 -6.6(5) . . . . ?
Ti1 C4 C5 C7 -126.9(3) . . . . ?
C3 C4 C5 Ti1 -67.3(2) . . . . ?
C8 C4 C5 Ti1 120.3(3) . . . . ?
C2 C1 C5 C4 0.1(4) . . . . ?
C6 C1 C5 C4 167.4(3) . . . . ?
Ti1 C1 C5 C4 -64.5(2) . . . . ?
C2 C1 C5 C7 -167.4(3) . . . . ?
C6 C1 C5 C7 0.0(6) . . . . ?
Ti1 C1 C5 C7 128.0(4) . . . . ?
C2 C1 C5 Ti1 64.6(2) . . . . ?
C6 C1 C5 Ti1 -128.0(4) . . . . ?
C15 C11 C12 C13 -0.5(3) . . . . ?
C16 C11 C12 C13 167.8(3) . . . . ?
Ti2 C11 C12 C13 -66.8(2) . . . . ?
C15 C11 C12 C17 -169.5(3) . . . . ?
C16 C11 C12 C17 -1.2(5) . . . . ?
Ti2 C11 C12 C17 124.2(3) . . . . ?
C15 C11 C12 Ti2 66.3(2) . . . . ?
C16 C11 C12 Ti2 -125.4(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C17 C12 C13 C14 170.2(3) . . . . ?
Ti2 C12 C13 C14 -66.1(2) . . . . ?
C11 C12 C13 C18 -172.2(3) . . . . ?
C17 C12 C13 C18 -3.3(5) . . . . ?
Ti2 C12 C13 C18 120.4(3) . . . . ?
C11 C12 C13 Ti2 67.4(2) . . . . ?
C17 C12 C13 Ti2 -123.7(3) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C18 C13 C14 C15 171.8(3) . . . . ?
Ti2 C13 C14 C15 -66.5(2) . . . . ?
C12 C13 C14 C19 -173.6(3) . . . . ?
C18 C13 C14 C19 -0.1(5) . . . . ?
Ti2 C13 C14 C19 121.6(3) . . . . ?
C12 C13 C14 Ti2 64.8(2) . . . . ?
C18 C13 C14 Ti2 -121.7(3) . . . . ?
C13 C14 C15 C11 1.4(4) . . . . ?
C19 C14 C15 C11 173.4(3) . . . . ?
Ti2 C14 C15 C11 -63.7(2) . . . . ?
C13 C14 C15 C20 -166.0(3) . . . . ?
C19 C14 C15 C20 6.0(5) . . . . ?
Ti2 C14 C15 C20 128.9(3) . . . . ?
C13 C14 C15 Ti2 65.1(2) . . . . ?
C19 C14 C15 Ti2 -122.9(3) . . . . ?
C12 C11 C15 C14 -0.5(4) . . . . ?
C16 C11 C15 C14 -169.3(3) . . . . ?
Ti2 C11 C15 C14 63.9(2) . . . . ?
C12 C11 C15 C20 166.9(3) . . . . ?
C16 C11 C15 C20 -1.8(5) . . . . ?
Ti2 C11 C15 C20 -128.6(4) . . . . ?
C12 C11 C15 Ti2 -64.4(2) . . . . ?
C16 C11 C15 Ti2 126.9(3) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.089




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DGBN3RR
_database_code_depnum_ccdc_archive 'CCDC 2443320'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-04-12 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H45 Cl O3 Se3 Ti3'
_chemical_formula_weight         869.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.6455(14)
_cell_length_b                   10.5886(8)
_cell_length_c                   17.9581(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.259(2)
_cell_angle_gamma                90
_cell_volume                     3545.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.2118
_cell_measurement_theta_max      26.3466

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.843
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            155777
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7259
_reflns_number_gt                6787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+5.5166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7259
_refine_ls_number_parameters     463
_refine_ls_number_restraints     520
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6063(3) 0.9628(5) 0.5093(4) 0.0457(12) Uani 1 1 d . . . . .
C2 C 0.5761(3) 0.8994(5) 0.5707(3) 0.0452(12) Uani 1 1 d . . . . .
C3 C 0.5337(3) 0.7987(6) 0.5427(4) 0.0508(14) Uani 1 1 d . . . . .
C4 C 0.5395(3) 0.7997(6) 0.4642(4) 0.0500(13) Uani 1 1 d . . . . .
C5 C 0.5850(3) 0.9012(6) 0.4451(3) 0.0494(13) Uani 1 1 d . . . . .
C6 C 0.6531(4) 1.0778(6) 0.5136(6) 0.073(2) Uani 1 1 d . . . . .
H6A H 0.623033 1.153493 0.516718 0.110 Uiso 1 1 calc R U . . .
H6B H 0.683015 1.082589 0.468885 0.110 Uiso 1 1 calc R U . . .
H6C H 0.683936 1.072539 0.557802 0.110 Uiso 1 1 calc R U . . .
C7 C 0.5849(5) 0.9380(8) 0.6508(4) 0.075(2) Uani 1 1 d . . . . .
H7A H 0.559769 1.017952 0.659290 0.113 Uiso 1 1 calc R U . . .
H7B H 0.635964 0.948517 0.662227 0.113 Uiso 1 1 calc R U . . .
H7C H 0.564627 0.872536 0.683070 0.113 Uiso 1 1 calc R U . . .
C8 C 0.4912(4) 0.7077(9) 0.5890(6) 0.086(3) Uani 1 1 d . . . . .
H8A H 0.448311 0.750108 0.608085 0.129 Uiso 1 1 calc R U . . .
H8B H 0.520660 0.678177 0.630786 0.129 Uiso 1 1 calc R U . . .
H8C H 0.476787 0.635454 0.558247 0.129 Uiso 1 1 calc R U . . .
C9 C 0.4974(4) 0.7180(9) 0.4118(6) 0.091(3) Uani 1 1 d . . . . .
H9A H 0.452652 0.760966 0.398131 0.137 Uiso 1 1 calc R U . . .
H9B H 0.486236 0.637607 0.436170 0.137 Uiso 1 1 calc R U . . .
H9C H 0.525626 0.702104 0.366909 0.137 Uiso 1 1 calc R U . . .
C10 C 0.6062(5) 0.9370(9) 0.3670(4) 0.081(3) Uani 1 1 d . . . . .
H10A H 0.601205 1.028501 0.360638 0.121 Uiso 1 1 calc R U . . .
H10B H 0.574978 0.893399 0.331287 0.121 Uiso 1 1 calc R U . . .
H10C H 0.656122 0.912424 0.358459 0.121 Uiso 1 1 calc R U . . .
C11 C 0.6813(3) 0.5001(5) 0.7410(3) 0.0429(11) Uani 1 1 d . . . . .
C12 C 0.7176(3) 0.6110(5) 0.7627(3) 0.0408(11) Uani 1 1 d . . . . .
C13 C 0.7925(3) 0.5855(5) 0.7614(3) 0.0410(11) Uani 1 1 d . . . . .
C14 C 0.8010(4) 0.4595(6) 0.7371(3) 0.0515(14) Uani 1 1 d . . . . .
C15 C 0.7323(4) 0.4084(5) 0.7256(3) 0.0506(14) Uani 1 1 d . . . . .
C16 C 0.6009(4) 0.4876(8) 0.7345(4) 0.0660(19) Uani 1 1 d . . . . .
H16A H 0.582422 0.443173 0.778221 0.099 Uiso 1 1 calc R U . . .
H16B H 0.588868 0.439732 0.689411 0.099 Uiso 1 1 calc R U . . .
H16C H 0.579282 0.571805 0.731533 0.099 Uiso 1 1 calc R U . . .
C17 C 0.6850(4) 0.7312(6) 0.7898(3) 0.0597(16) Uani 1 1 d . . . . .
H17A H 0.687169 0.733858 0.844274 0.090 Uiso 1 1 calc R U . . .
H17B H 0.634797 0.735703 0.773435 0.090 Uiso 1 1 calc R U . . .
H17C H 0.711499 0.803103 0.769313 0.090 Uiso 1 1 calc R U . . .
C18 C 0.8511(4) 0.6751(8) 0.7838(4) 0.068(2) Uani 1 1 d . . . . .
H18A H 0.856396 0.674829 0.838107 0.102 Uiso 1 1 calc R U . . .
H18B H 0.839006 0.760525 0.766876 0.102 Uiso 1 1 calc R U . . .
H18C H 0.896331 0.648530 0.760952 0.102 Uiso 1 1 calc R U . . .
C19 C 0.8724(5) 0.3947(9) 0.7258(5) 0.084(3) Uani 1 1 d . . . . .
H19A H 0.895573 0.380886 0.774188 0.126 Uiso 1 1 calc R U . . .
H19B H 0.903154 0.447993 0.694764 0.126 Uiso 1 1 calc R U . . .
H19C H 0.864710 0.313311 0.701056 0.126 Uiso 1 1 calc R U . . .
C20 C 0.7148(6) 0.2691(6) 0.7119(4) 0.091(3) Uani 1 1 d . . . . .
H20A H 0.707831 0.226384 0.759707 0.136 Uiso 1 1 calc R U . . .
H20B H 0.754602 0.229193 0.685223 0.136 Uiso 1 1 calc R U . . .
H20C H 0.670931 0.262528 0.681949 0.136 Uiso 1 1 calc R U . . .
C21 C 0.9481(8) 0.8008(15) 0.5541(9) 0.052(2) Uani 0.372(7) 1 d D U P A 1
C22 C 0.9362(9) 0.9287(16) 0.5716(8) 0.052(2) Uani 0.372(7) 1 d D U P A 1
C23 C 0.8962(10) 0.9827(14) 0.5123(10) 0.050(2) Uani 0.372(7) 1 d D U P A 1
C24 C 0.8850(12) 0.8890(15) 0.4572(10) 0.050(2) Uani 0.372(7) 1 d D U P A 1
C25 C 0.9153(9) 0.7753(13) 0.4846(9) 0.051(2) Uani 0.372(7) 1 d D U P A 1
C26 C 0.9893(10) 0.721(2) 0.6100(13) 0.080(4) Uani 0.372(7) 1 d D U P A 1
H26A H 0.993794 0.634581 0.591069 0.120 Uiso 0.372(7) 1 calc R U P A 1
H26B H 1.037213 0.757044 0.617642 0.120 Uiso 0.372(7) 1 calc R U P A 1
H26C H 0.963580 0.719835 0.657489 0.120 Uiso 0.372(7) 1 calc R U P A 1
C27 C 0.9588(11) 1.022(2) 0.6313(11) 0.075(4) Uani 0.372(7) 1 d D U P A 1
H27A H 0.936783 1.104596 0.621164 0.112 Uiso 0.372(7) 1 calc R U P A 1
H27B H 0.943198 0.991853 0.680168 0.112 Uiso 0.372(7) 1 calc R U P A 1
H27C H 1.011168 1.031009 0.631211 0.112 Uiso 0.372(7) 1 calc R U P A 1
C28 C 0.8672(12) 1.1133(15) 0.4946(15) 0.069(4) Uani 0.372(7) 1 d D U P A 1
H28A H 0.877825 1.170506 0.536071 0.104 Uiso 0.372(7) 1 calc R U P A 1
H28B H 0.889946 1.145167 0.449180 0.104 Uiso 0.372(7) 1 calc R U P A 1
H28C H 0.815219 1.108541 0.486978 0.104 Uiso 0.372(7) 1 calc R U P A 1
C29 C 0.8467(10) 0.883(2) 0.3824(9) 0.065(4) Uani 0.372(7) 1 d D U P A 1
H29A H 0.851765 0.797848 0.361419 0.098 Uiso 0.372(7) 1 calc R U P A 1
H29B H 0.795712 0.902005 0.389134 0.098 Uiso 0.372(7) 1 calc R U P A 1
H29C H 0.867909 0.944603 0.348344 0.098 Uiso 0.372(7) 1 calc R U P A 1
C30 C 0.9254(10) 0.6415(14) 0.4561(14) 0.069(4) Uani 0.372(7) 1 d D U P A 1
H30A H 0.901077 0.632292 0.407866 0.103 Uiso 0.372(7) 1 calc R U P A 1
H30B H 0.976683 0.624146 0.450129 0.103 Uiso 0.372(7) 1 calc R U P A 1
H30C H 0.904912 0.581654 0.491754 0.103 Uiso 0.372(7) 1 calc R U P A 1
C21A C 0.9470(5) 0.8687(10) 0.5776(5) 0.0498(16) Uani 0.628(7) 1 d D U P A 2
C22A C 0.9174(5) 0.9878(8) 0.5595(5) 0.0482(17) Uani 0.628(7) 1 d D U P A 2
C23A C 0.8830(6) 0.9784(8) 0.4896(5) 0.0477(17) Uani 0.628(7) 1 d D U P A 2
C24A C 0.8904(7) 0.8536(9) 0.4643(6) 0.0501(17) Uani 0.628(7) 1 d D U P A 2
C25A C 0.9302(5) 0.7857(8) 0.5181(6) 0.0507(16) Uani 0.628(7) 1 d D U P A 2
C26A C 0.9866(6) 0.8502(15) 0.6508(6) 0.079(3) Uani 0.628(7) 1 d D U P A 2
H26D H 1.003496 0.762778 0.654384 0.119 Uiso 0.628(7) 1 calc R U P A 2
H26E H 1.027808 0.907703 0.652995 0.119 Uiso 0.628(7) 1 calc R U P A 2
H26F H 0.954254 0.868338 0.692280 0.119 Uiso 0.628(7) 1 calc R U P A 2
C27A C 0.9226(7) 1.1104(11) 0.6028(8) 0.080(3) Uani 0.628(7) 1 d D U P A 2
H27D H 0.948530 1.095681 0.649602 0.121 Uiso 0.628(7) 1 calc R U P A 2
H27E H 0.948316 1.173365 0.573159 0.121 Uiso 0.628(7) 1 calc R U P A 2
H27F H 0.874242 1.141473 0.613712 0.121 Uiso 0.628(7) 1 calc R U P A 2
C28A C 0.8431(7) 1.0829(12) 0.4491(9) 0.077(3) Uani 0.628(7) 1 d D U P A 2
H28D H 0.845765 1.160911 0.478298 0.115 Uiso 0.628(7) 1 calc R U P A 2
H28E H 0.864884 1.096696 0.400197 0.115 Uiso 0.628(7) 1 calc R U P A 2
H28F H 0.792719 1.058503 0.442524 0.115 Uiso 0.628(7) 1 calc R U P A 2
C29A C 0.8634(8) 0.8052(17) 0.3906(6) 0.079(3) Uani 0.628(7) 1 d D U P A 2
H29D H 0.875038 0.715355 0.385902 0.119 Uiso 0.628(7) 1 calc R U P A 2
H29E H 0.811274 0.816460 0.387769 0.119 Uiso 0.628(7) 1 calc R U P A 2
H29F H 0.886219 0.852388 0.350202 0.119 Uiso 0.628(7) 1 calc R U P A 2
C30A C 0.9568(6) 0.6520(9) 0.5179(9) 0.076(3) Uani 0.628(7) 1 d D U P A 2
H30D H 0.982828 0.635037 0.564391 0.114 Uiso 0.628(7) 1 calc R U P A 2
H30E H 0.915983 0.594111 0.513655 0.114 Uiso 0.628(7) 1 calc R U P A 2
H30F H 0.989018 0.639461 0.475575 0.114 Uiso 0.628(7) 1 calc R U P A 2
Cl1 Cl 0.78922(8) 0.96160(14) 0.66841(10) 0.0548(3) Uani 1 1 d . . . . .
O1 O 0.74283(18) 0.8381(3) 0.5100(2) 0.0412(7) Uani 1 1 d . . . . .
O2 O 0.82219(18) 0.6802(3) 0.61402(19) 0.0375(7) Uani 1 1 d . . . . .
O3 O 0.66729(17) 0.6619(3) 0.60283(17) 0.0332(7) Uani 1 1 d . . . . .
Se1 Se 0.64935(4) 0.59227(6) 0.42227(3) 0.05288(17) Uani 1 1 d . . . . .
Se2 Se 0.76299(4) 0.51359(6) 0.44983(3) 0.05717(18) Uani 1 1 d . . . . .
Se3 Se 0.74847(4) 0.39034(5) 0.55585(3) 0.05450(17) Uani 1 1 d . . . . .
Ti1 Ti 0.65593(4) 0.75795(8) 0.51892(5) 0.03159(17) Uani 1 1 d . . . . .
Ti2 Ti 0.74622(5) 0.57760(7) 0.63829(4) 0.03134(17) Uani 1 1 d . . . . .
Ti3 Ti 0.82148(4) 0.83502(8) 0.57038(5) 0.0375(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.383(9) . ?
C1 C2 1.409(9) . ?
C1 C6 1.501(8) . ?
C1 Ti1 2.364(5) . ?
C2 C3 1.418(9) . ?
C2 C7 1.504(9) . ?
C2 Ti1 2.310(5) . ?
C3 C4 1.415(9) . ?
C3 C8 1.501(9) . ?
C3 Ti1 2.361(5) . ?
C4 C5 1.411(9) . ?
C4 C9 1.498(9) . ?
C4 Ti1 2.419(5) . ?
C5 C10 1.506(9) . ?
C5 Ti1 2.407(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.388(9) . ?
C11 C12 1.410(8) . ?
C11 C16 1.508(8) . ?
C11 Ti2 2.358(5) . ?
C12 C13 1.423(8) . ?
C12 C17 1.493(8) . ?
C12 Ti2 2.327(5) . ?
C13 C14 1.414(9) . ?
C13 C18 1.501(8) . ?
C13 Ti2 2.372(5) . ?
C14 C15 1.406(10) . ?
C14 C19 1.511(10) . ?
C14 Ti2 2.397(5) . ?
C15 C20 1.530(9) . ?
C15 Ti2 2.396(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.408(10) . ?
C21 C25 1.414(10) . ?
C21 C26 1.518(10) . ?
C21 Ti3 2.408(15) . ?
C22 C23 1.418(10) . ?
C22 C27 1.519(10) . ?
C22 Ti3 2.357(16) . ?
C23 C24 1.415(10) . ?
C23 C28 1.518(10) . ?
C23 Ti3 2.343(19) . ?
C24 C25 1.418(9) . ?
C24 C29 1.521(10) . ?
C24 Ti3 2.42(2) . ?
C25 C30 1.519(9) . ?
C25 Ti3 2.421(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21A C22A 1.413(8) . ?
C21A C25A 1.417(9) . ?
C21A C26A 1.519(9) . ?
C21A Ti3 2.370(9) . ?
C22A C23A 1.410(8) . ?
C22A C27A 1.517(9) . ?
C22A Ti3 2.421(8) . ?
C23A C24A 1.405(8) . ?
C23A C28A 1.518(8) . ?
C23A Ti3 2.396(10) . ?
C24A C25A 1.412(9) . ?
C24A C29A 1.503(9) . ?
C24A Ti3 2.311(13) . ?
C25A C30A 1.501(8) . ?
C25A Ti3 2.298(9) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
Cl1 Ti3 2.2949(18) . ?
O1 Ti3 1.820(4) . ?
O1 Ti1 1.837(3) . ?
O2 Ti3 1.817(4) . ?
O2 Ti2 1.839(3) . ?
O3 Ti1 1.830(3) . ?
O3 Ti2 1.833(3) . ?
Se1 Se2 2.3278(9) . ?
Se1 Ti1 2.4705(10) . ?
Se2 Se3 2.3251(8) . ?
Se3 Ti2 2.4749(9) . ?
Ti1 Ti3 3.3201(12) . ?
Ti1 Ti2 3.3232(11) . ?
Ti2 Ti3 3.3018(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 108.3(5) . . ?
C5 C1 C6 126.2(6) . . ?
C2 C1 C6 125.6(6) . . ?
C5 C1 Ti1 74.9(3) . . ?
C2 C1 Ti1 70.4(3) . . ?
C6 C1 Ti1 120.9(4) . . ?
C1 C2 C3 107.8(5) . . ?
C1 C2 C7 125.2(6) . . ?
C3 C2 C7 127.0(6) . . ?
C1 C2 Ti1 74.5(3) . . ?
C3 C2 Ti1 74.3(3) . . ?
C7 C2 Ti1 119.5(4) . . ?
C4 C3 C2 107.6(5) . . ?
C4 C3 C8 126.9(7) . . ?
C2 C3 C8 125.6(7) . . ?
C4 C3 Ti1 75.0(3) . . ?
C2 C3 Ti1 70.4(3) . . ?
C8 C3 Ti1 119.7(4) . . ?
C5 C4 C3 107.3(5) . . ?
C5 C4 C9 126.9(7) . . ?
C3 C4 C9 125.3(7) . . ?
C5 C4 Ti1 72.5(3) . . ?
C3 C4 Ti1 70.5(3) . . ?
C9 C4 Ti1 128.1(4) . . ?
C1 C5 C4 109.1(5) . . ?
C1 C5 C10 125.6(7) . . ?
C4 C5 C10 125.3(7) . . ?
C1 C5 Ti1 71.4(3) . . ?
C4 C5 Ti1 73.5(3) . . ?
C10 C5 Ti1 121.7(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.0(5) . . ?
C15 C11 C16 127.2(6) . . ?
C12 C11 C16 124.7(6) . . ?
C15 C11 Ti2 74.5(3) . . ?
C12 C11 Ti2 71.3(3) . . ?
C16 C11 Ti2 118.9(4) . . ?
C11 C12 C13 107.9(5) . . ?
C11 C12 C17 127.2(6) . . ?
C13 C12 C17 124.6(5) . . ?
C11 C12 Ti2 73.7(3) . . ?
C13 C12 Ti2 74.1(3) . . ?
C17 C12 Ti2 122.5(4) . . ?
C14 C13 C12 107.2(5) . . ?
C14 C13 C18 126.6(6) . . ?
C12 C13 C18 126.2(6) . . ?
C14 C13 Ti2 73.7(3) . . ?
C12 C13 Ti2 70.7(3) . . ?
C18 C13 Ti2 122.2(4) . . ?
C15 C14 C13 107.8(5) . . ?
C15 C14 C19 127.4(7) . . ?
C13 C14 C19 124.8(7) . . ?
C15 C14 Ti2 72.9(3) . . ?
C13 C14 Ti2 71.8(3) . . ?
C19 C14 Ti2 120.6(4) . . ?
C11 C15 C14 109.1(5) . . ?
C11 C15 C20 124.1(7) . . ?
C14 C15 C20 126.0(7) . . ?
C11 C15 Ti2 71.5(3) . . ?
C14 C15 Ti2 73.0(3) . . ?
C20 C15 Ti2 129.8(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 108.2(11) . . ?
C22 C21 C26 117.9(18) . . ?
C25 C21 C26 133.9(18) . . ?
C22 C21 Ti3 70.9(9) . . ?
C25 C21 Ti3 73.5(9) . . ?
C26 C21 Ti3 119.8(12) . . ?
C21 C22 C23 107.7(11) . . ?
C21 C22 C27 137.9(18) . . ?
C23 C22 C27 114.2(17) . . ?
C21 C22 Ti3 74.8(9) . . ?
C23 C22 Ti3 71.9(10) . . ?
C27 C22 Ti3 122.1(12) . . ?
C24 C23 C22 108.5(12) . . ?
C24 C23 C28 116.2(16) . . ?
C22 C23 C28 135.3(18) . . ?
C24 C23 Ti3 75.9(13) . . ?
C22 C23 Ti3 73.0(10) . . ?
C28 C23 Ti3 119.3(13) . . ?
C23 C24 C25 107.2(12) . . ?
C23 C24 C29 135.6(16) . . ?
C25 C24 C29 117.1(16) . . ?
C23 C24 Ti3 69.6(12) . . ?
C25 C24 Ti3 72.9(11) . . ?
C29 C24 Ti3 120.1(15) . . ?
C21 C25 C24 108.3(12) . . ?
C21 C25 C30 115.0(16) . . ?
C24 C25 C30 136.5(17) . . ?
C21 C25 Ti3 72.5(9) . . ?
C24 C25 Ti3 73.1(11) . . ?
C30 C25 Ti3 123.3(11) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22A C21A C25A 107.2(7) . . ?
C22A C21A C26A 120.1(11) . . ?
C25A C21A C26A 132.7(11) . . ?
C22A C21A Ti3 74.8(5) . . ?
C25A C21A Ti3 69.6(5) . . ?
C26A C21A Ti3 120.3(7) . . ?
C23A C22A C21A 108.5(7) . . ?
C23A C22A C27A 123.0(10) . . ?
C21A C22A C27A 128.5(10) . . ?
C23A C22A Ti3 72.0(5) . . ?
C21A C22A Ti3 70.9(5) . . ?
C27A C22A Ti3 125.2(6) . . ?
C24A C23A C22A 108.0(7) . . ?
C24A C23A C28A 125.4(10) . . ?
C22A C23A C28A 126.6(10) . . ?
C24A C23A Ti3 69.4(7) . . ?
C22A C23A Ti3 73.9(5) . . ?
C28A C23A Ti3 121.1(7) . . ?
C23A C24A C25A 108.0(8) . . ?
C23A C24A C29A 124.9(11) . . ?
C25A C24A C29A 127.0(11) . . ?
C23A C24A Ti3 76.0(7) . . ?
C25A C24A Ti3 71.6(6) . . ?
C29A C24A Ti3 120.7(9) . . ?
C24A C25A C21A 108.3(7) . . ?
C24A C25A C30A 130.7(11) . . ?
C21A C25A C30A 121.0(11) . . ?
C24A C25A Ti3 72.7(6) . . ?
C21A C25A Ti3 75.1(5) . . ?
C30A C25A Ti3 120.5(7) . . ?
C21A C26A H26D 109.5 . . ?
C21A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C21A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C22A C27A H27D 109.5 . . ?
C22A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C22A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C23A C28A H28D 109.5 . . ?
C23A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C23A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C24A C29A H29D 109.5 . . ?
C24A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C24A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C25A C30A H30D 109.5 . . ?
C25A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C25A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Ti3 O1 Ti1 130.44(19) . . ?
Ti3 O2 Ti2 129.12(19) . . ?
Ti1 O3 Ti2 130.29(19) . . ?
Se2 Se1 Ti1 93.58(3) . . ?
Se3 Se2 Se1 105.41(4) . . ?
Se2 Se3 Ti2 92.44(3) . . ?
O3 Ti1 O1 103.28(15) . . ?
O3 Ti1 C2 95.83(18) . . ?
O1 Ti1 C2 107.82(19) . . ?
O3 Ti1 C3 93.49(19) . . ?
O1 Ti1 C3 141.65(19) . . ?
C2 Ti1 C3 35.3(2) . . ?
O3 Ti1 C1 127.87(19) . . ?
O1 Ti1 C1 85.13(17) . . ?
C2 Ti1 C1 35.1(2) . . ?
C3 Ti1 C1 57.8(2) . . ?
O3 Ti1 C5 149.93(18) . . ?
O1 Ti1 C5 98.28(19) . . ?
C2 Ti1 C5 57.3(2) . . ?
C3 Ti1 C5 57.0(2) . . ?
C1 Ti1 C5 33.7(2) . . ?
O3 Ti1 C4 122.5(2) . . ?
O1 Ti1 C4 132.09(19) . . ?
C2 Ti1 C4 57.7(2) . . ?
C3 Ti1 C4 34.4(2) . . ?
C1 Ti1 C4 56.8(2) . . ?
C5 Ti1 C4 34.0(2) . . ?
O3 Ti1 Se1 100.89(11) . . ?
O1 Ti1 Se1 107.93(13) . . ?
C2 Ti1 Se1 135.48(15) . . ?
C3 Ti1 Se1 102.24(17) . . ?
C1 Ti1 Se1 125.60(16) . . ?
C5 Ti1 Se1 92.00(16) . . ?
C4 Ti1 Se1 78.62(14) . . ?
O3 Ti1 Ti3 78.66(11) . . ?
O1 Ti1 Ti3 24.66(11) . . ?
C2 Ti1 Ti3 109.19(15) . . ?
C3 Ti1 Ti3 143.32(17) . . ?
C1 Ti1 Ti3 99.09(14) . . ?
C5 Ti1 Ti3 120.44(16) . . ?
C4 Ti1 Ti3 154.08(16) . . ?
Se1 Ti1 Ti3 114.41(4) . . ?
O3 Ti1 Ti2 24.88(10) . . ?
O1 Ti1 Ti2 82.94(11) . . ?
C2 Ti1 Ti2 116.02(15) . . ?
C3 Ti1 Ti2 118.36(16) . . ?
C1 Ti1 Ti2 140.46(16) . . ?
C5 Ti1 Ti2 173.26(15) . . ?
C4 Ti1 Ti2 144.89(16) . . ?
Se1 Ti1 Ti2 93.93(3) . . ?
Ti3 Ti1 Ti2 59.60(3) . . ?
O3 Ti2 O2 104.37(15) . . ?
O3 Ti2 C12 94.15(17) . . ?
O2 Ti2 C12 108.56(18) . . ?
O3 Ti2 C11 91.53(18) . . ?
O2 Ti2 C11 142.17(17) . . ?
C12 Ti2 C11 35.02(19) . . ?
O3 Ti2 C13 126.50(18) . . ?
O2 Ti2 C13 85.57(17) . . ?
C12 Ti2 C13 35.23(19) . . ?
C11 Ti2 C13 57.93(18) . . ?
O3 Ti2 C15 120.2(2) . . ?
O2 Ti2 C15 133.0(2) . . ?
C12 Ti2 C15 57.27(19) . . ?
C11 Ti2 C15 33.9(2) . . ?
C13 Ti2 C15 57.1(2) . . ?
O3 Ti2 C14 148.28(19) . . ?
O2 Ti2 C14 99.0(2) . . ?
C12 Ti2 C14 57.8(2) . . ?
C11 Ti2 C14 57.2(2) . . ?
C13 Ti2 C14 34.5(2) . . ?
C15 Ti2 C14 34.1(2) . . ?
O3 Ti2 Se3 101.42(11) . . ?
O2 Ti2 Se3 108.44(12) . . ?
C12 Ti2 Se3 134.48(14) . . ?
C11 Ti2 Se3 101.48(14) . . ?
C13 Ti2 Se3 125.38(14) . . ?
C15 Ti2 Se3 78.13(14) . . ?
C14 Ti2 Se3 90.95(16) . . ?
O3 Ti2 Ti3 79.14(11) . . ?
O2 Ti2 Ti3 25.28(11) . . ?
C12 Ti2 Ti3 109.22(14) . . ?
C11 Ti2 Ti3 142.83(14) . . ?
C13 Ti2 Ti3 99.31(13) . . ?
C15 Ti2 Ti3 155.04(16) . . ?
C14 Ti2 Ti3 121.59(17) . . ?
Se3 Ti2 Ti3 115.60(4) . . ?
O3 Ti2 Ti1 24.83(10) . . ?
O2 Ti2 Ti1 84.05(11) . . ?
C12 Ti2 Ti1 114.48(14) . . ?
C11 Ti2 Ti1 116.36(14) . . ?
C13 Ti2 Ti1 139.66(14) . . ?
C15 Ti2 Ti1 142.74(18) . . ?
C14 Ti2 Ti1 172.22(15) . . ?
Se3 Ti2 Ti1 94.85(3) . . ?
Ti3 Ti2 Ti1 60.15(2) . . ?
O2 Ti3 O1 106.09(16) . . ?
O2 Ti3 Cl1 101.39(12) . . ?
O1 Ti3 Cl1 103.49(13) . . ?
O2 Ti3 C25A 88.1(2) . . ?
O1 Ti3 C25A 118.1(3) . . ?
Cl1 Ti3 C25A 132.9(3) . . ?
O2 Ti3 C24A 115.4(3) . . ?
O1 Ti3 C24A 87.5(3) . . ?
Cl1 Ti3 C24A 137.0(2) . . ?
C25A Ti3 C24A 35.7(2) . . ?
O2 Ti3 C23 142.3(4) . . ?
O1 Ti3 C23 101.7(4) . . ?
Cl1 Ti3 C23 96.3(4) . . ?
O2 Ti3 C22 111.8(5) . . ?
O1 Ti3 C22 136.6(4) . . ?
Cl1 Ti3 C22 89.3(4) . . ?
C23 Ti3 C22 35.1(3) . . ?
O2 Ti3 C21A 96.1(3) . . ?
O1 Ti3 C21A 145.3(2) . . ?
Cl1 Ti3 C21A 97.6(3) . . ?
C25A Ti3 C21A 35.3(2) . . ?
C24A Ti3 C21A 58.6(3) . . ?
O2 Ti3 C23A 146.1(3) . . ?
O1 Ti3 C23A 90.9(2) . . ?
Cl1 Ti3 C23A 102.8(2) . . ?
C25A Ti3 C23A 58.0(3) . . ?
C24A Ti3 C23A 34.7(2) . . ?
C21A Ti3 C23A 57.5(3) . . ?
O2 Ti3 C21 84.9(4) . . ?
O1 Ti3 C21 135.9(4) . . ?
Cl1 Ti3 C21 116.2(4) . . ?
C23 Ti3 C21 57.4(5) . . ?
C22 Ti3 C21 34.4(3) . . ?
O2 Ti3 C22A 129.3(3) . . ?
O1 Ti3 C22A 122.3(3) . . ?
Cl1 Ti3 C22A 82.4(2) . . ?
C25A Ti3 C22A 57.7(3) . . ?
C24A Ti3 C22A 57.5(3) . . ?
C21A Ti3 C22A 34.3(2) . . ?
C23A Ti3 C22A 34.0(2) . . ?
O2 Ti3 C25 92.0(4) . . ?
O1 Ti3 C25 102.0(4) . . ?
Cl1 Ti3 C25 146.5(4) . . ?
C23 Ti3 C25 57.2(5) . . ?
C22 Ti3 C25 57.2(5) . . ?
C21 Ti3 C25 34.1(3) . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.100



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Deepak_DG11
_database_code_depnum_ccdc_archive 'CCDC 2483485'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-28 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 O2 Se12 Ti5'
_chemical_formula_weight         1759.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   35.998(3)
_cell_length_b                   18.7996(13)
_cell_length_c                   19.1721(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12974.7(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.2766
_cell_measurement_theta_max      23.9608

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             6672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.349
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            273061
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13269
_reflns_number_gt                10851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+274.9293P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13269
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_restrained_S_all      0.838
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.75523(2) 0.26658(4) 0.36498(3) 0.02099(15) Uani 1 1 d . . . . .
Se1 Se 0.77014(2) 0.42967(4) 0.54873(4) 0.02584(17) Uani 1 1 d . . . . .
Se4 Se 0.70668(2) 0.33171(4) 0.50027(4) 0.02305(16) Uani 1 1 d . . . . .
Se5 Se 0.67126(2) 0.26689(4) 0.41715(4) 0.02371(16) Uani 1 1 d . . . . .
Se6 Se 0.74998(2) 0.41071(4) 0.26594(4) 0.02435(16) Uani 1 1 d . . . . .
Se7 Se 0.70539(2) 0.49556(4) 0.30285(4) 0.02407(16) Uani 1 1 d . . . . .
Se8 Se 0.66853(2) 0.33913(4) 0.25832(3) 0.02106(15) Uani 1 1 d . . . . .
Se9 Se 0.65154(2) 0.44209(4) 0.43414(4) 0.02204(15) Uani 1 1 d . . . . .
Se10 Se 0.62397(2) 0.25118(4) 0.28473(4) 0.02571(16) Uani 1 1 d . . . . .
Se11 Se 0.63132(2) 0.54568(4) 0.37564(4) 0.02659(17) Uani 1 1 d . . . . .
Ti1 Ti 0.78086(3) 0.31326(6) 0.48719(6) 0.0184(2) Uani 1 1 d . . . . .
Se0C Se 0.80539(2) 0.28467(4) 0.28770(4) 0.02696(17) Uani 1 1 d . . . . .
Se2 Se 0.75784(2) 0.46228(4) 0.43246(4) 0.02225(16) Uani 1 1 d . . . . .
Ti5 Ti 0.70848(3) 0.37649(7) 0.37142(6) 0.0192(2) Uani 1 1 d . . . . .
Ti2 Ti 0.80906(4) 0.39754(7) 0.35626(7) 0.0218(3) Uani 1 1 d . . . . .
Ti3 Ti 0.63330(3) 0.46234(6) 0.27533(6) 0.0188(2) Uani 1 1 d . . . . .
Ti4 Ti 0.60977(3) 0.34052(7) 0.37896(6) 0.0203(3) Uani 1 1 d . . . . .
O1 O 0.59605(13) 0.4070(3) 0.3132(2) 0.0214(10) Uani 1 1 d . . . . .
O2 O 0.82014(14) 0.3505(2) 0.4373(2) 0.0215(10) Uani 1 1 d . . . . .
C1 C 0.8213(2) 0.2735(4) 0.5748(3) 0.0219(14) Uani 1 1 d . . . . .
C2 C 0.7844(2) 0.2651(4) 0.6030(4) 0.0264(16) Uani 1 1 d . . . . .
C13 C 0.8308(3) 0.5132(4) 0.3179(5) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.8500(2) 0.4921(5) 0.3793(5) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.8718(2) 0.4326(5) 0.3634(5) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.8851(4) 0.3579(7) 0.2535(9) 0.087(5) Uani 1 1 d . . . . .
H16A H 0.900988 0.331730 0.286027 0.131 Uiso 1 1 calc R U . . .
H16B H 0.867046 0.325226 0.232499 0.131 Uiso 1 1 calc R U . . .
H16C H 0.900412 0.379120 0.216695 0.131 Uiso 1 1 calc R U . . .
C17 C 0.8279(4) 0.4714(8) 0.1888(6) 0.079(4) Uani 1 1 d . . . . .
H17A H 0.809862 0.510123 0.183913 0.119 Uiso 1 1 calc R U . . .
H17B H 0.849788 0.481606 0.160128 0.119 Uiso 1 1 calc R U . . .
H17C H 0.816583 0.426656 0.173437 0.119 Uiso 1 1 calc R U . . .
C18 C 0.8052(3) 0.5768(5) 0.3104(8) 0.070(4) Uani 1 1 d . . . . .
H18A H 0.803771 0.602148 0.354961 0.106 Uiso 1 1 calc R U . . .
H18B H 0.815007 0.608858 0.274468 0.106 Uiso 1 1 calc R U . . .
H18C H 0.780395 0.560556 0.296842 0.106 Uiso 1 1 calc R U . . .
C19 C 0.8502(4) 0.5285(7) 0.4496(6) 0.076(4) Uani 1 1 d . . . . .
H19A H 0.832863 0.568680 0.448885 0.115 Uiso 1 1 calc R U . . .
H19B H 0.842590 0.494586 0.485699 0.115 Uiso 1 1 calc R U . . .
H19C H 0.875293 0.545842 0.459796 0.115 Uiso 1 1 calc R U . . .
C20 C 0.8989(3) 0.3977(9) 0.4142(9) 0.108(7) Uani 1 1 d . . . . .
H20A H 0.910933 0.357144 0.391423 0.162 Uiso 1 1 calc R U . . .
H20B H 0.917734 0.432347 0.428390 0.162 Uiso 1 1 calc R U . . .
H20C H 0.885280 0.381113 0.455416 0.162 Uiso 1 1 calc R U . . .
C21 C 0.6447(2) 0.5517(4) 0.1847(4) 0.0233(15) Uani 1 1 d . . . . .
C22 C 0.6442(2) 0.4847(4) 0.1533(3) 0.0252(15) Uani 1 1 d . . . . .
C23 C 0.6067(2) 0.4561(4) 0.1639(4) 0.0286(16) Uani 1 1 d . . . . .
C24 C 0.5860(2) 0.5060(4) 0.2021(4) 0.0285(16) Uani 1 1 d . . . . .
C25 C 0.6098(2) 0.5654(4) 0.2170(4) 0.0255(15) Uani 1 1 d . . . . .
C26 C 0.6763(2) 0.6039(5) 0.1819(4) 0.038(2) Uani 1 1 d . . . . .
H26A H 0.669661 0.646712 0.208158 0.056 Uiso 1 1 calc R U . . .
H26B H 0.698549 0.582279 0.202369 0.056 Uiso 1 1 calc R U . . .
H26C H 0.681293 0.616607 0.133198 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6745(3) 0.4519(5) 0.1110(4) 0.039(2) Uani 1 1 d . . . . .
H27A H 0.666645 0.404582 0.095298 0.058 Uiso 1 1 calc R U . . .
H27B H 0.679676 0.481904 0.070391 0.058 Uiso 1 1 calc R U . . .
H27C H 0.696914 0.447570 0.139576 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5929(3) 0.3862(5) 0.1365(5) 0.045(2) Uani 1 1 d . . . . .
H28A H 0.613051 0.361875 0.111697 0.067 Uiso 1 1 calc R U . . .
H28B H 0.584482 0.356522 0.175435 0.067 Uiso 1 1 calc R U . . .
H28C H 0.572162 0.394439 0.104371 0.067 Uiso 1 1 calc R U . . .
C29 C 0.5464(2) 0.5004(6) 0.2219(5) 0.044(2) Uani 1 1 d . . . . .
H29A H 0.539154 0.542759 0.248468 0.067 Uiso 1 1 calc R U . . .
H29B H 0.531152 0.496947 0.179738 0.067 Uiso 1 1 calc R U . . .
H29C H 0.542693 0.457934 0.250692 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5984(3) 0.6347(5) 0.2471(5) 0.041(2) Uani 1 1 d . . . . .
H30A H 0.620208 0.665550 0.251728 0.061 Uiso 1 1 calc R U . . .
H30B H 0.580180 0.657440 0.216291 0.061 Uiso 1 1 calc R U . . .
H30C H 0.587252 0.627052 0.293124 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5480(2) 0.3053(5) 0.3904(4) 0.038(2) Uani 1 1 d . . . . .
C32 C 0.5689(2) 0.2503(5) 0.4227(5) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.5860(2) 0.2782(6) 0.4817(5) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.5759(3) 0.3504(6) 0.4867(4) 0.045(2) Uani 1 1 d . . . . .
C35 C 0.5522(2) 0.3670(5) 0.4306(5) 0.0366(19) Uani 1 1 d . . . . .
C36 C 0.5246(3) 0.2981(8) 0.3265(5) 0.067(4) Uani 1 1 d . . . . .
H36A H 0.513189 0.344137 0.315450 0.101 Uiso 1 1 calc R U . . .
H36B H 0.540095 0.282740 0.287329 0.101 Uiso 1 1 calc R U . . .
H36C H 0.505040 0.262813 0.334799 0.101 Uiso 1 1 calc R U . . .
C37 C 0.5696(4) 0.1727(6) 0.3996(8) 0.085(5) Uani 1 1 d . . . . .
H37A H 0.555402 0.167419 0.356299 0.128 Uiso 1 1 calc R U . . .
H37B H 0.595385 0.157837 0.391562 0.128 Uiso 1 1 calc R U . . .
H37C H 0.558574 0.142846 0.435996 0.128 Uiso 1 1 calc R U . . .
C38 C 0.6067(3) 0.2348(9) 0.5366(6) 0.085(5) Uani 1 1 d . . . . .
H38A H 0.616235 0.266638 0.572870 0.128 Uiso 1 1 calc R U . . .
H38B H 0.589725 0.200122 0.557520 0.128 Uiso 1 1 calc R U . . .
H38C H 0.627511 0.209685 0.514557 0.128 Uiso 1 1 calc R U . . .
C39 C 0.5852(4) 0.3974(8) 0.5481(6) 0.085(5) Uani 1 1 d . . . . .
H39A H 0.602352 0.372338 0.579215 0.127 Uiso 1 1 calc R U . . .
H39B H 0.596818 0.441309 0.531407 0.127 Uiso 1 1 calc R U . . .
H39C H 0.562347 0.409015 0.573547 0.127 Uiso 1 1 calc R U . . .
C40 C 0.5349(3) 0.4384(6) 0.4162(7) 0.073(4) Uani 1 1 d . . . . .
H40A H 0.519627 0.435405 0.373950 0.109 Uiso 1 1 calc R U . . .
H40B H 0.519273 0.452308 0.455757 0.109 Uiso 1 1 calc R U . . .
H40C H 0.554498 0.473862 0.409426 0.109 Uiso 1 1 calc R U . . .
C3 C 0.7664(2) 0.2128(4) 0.5633(4) 0.0276(16) Uani 1 1 d . . . . .
C4 C 0.7909(2) 0.1899(4) 0.5093(4) 0.0248(15) Uani 1 1 d . . . . .
C5 C 0.8250(2) 0.2270(4) 0.5171(4) 0.0240(15) Uani 1 1 d . . . . .
C6 C 0.8517(2) 0.3218(4) 0.6020(4) 0.0317(18) Uani 1 1 d . . . . .
H6A H 0.842351 0.348661 0.642149 0.048 Uiso 1 1 calc R U . . .
H6B H 0.873055 0.293029 0.616300 0.048 Uiso 1 1 calc R U . . .
H6C H 0.859229 0.354887 0.565168 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7702(3) 0.2997(5) 0.6682(4) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.788432 0.334366 0.685079 0.056 Uiso 1 1 calc R U . . .
H7B H 0.746702 0.324078 0.658121 0.056 Uiso 1 1 calc R U . . .
H7C H 0.766051 0.263397 0.704024 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7298(3) 0.1793(5) 0.5798(5) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.723604 0.144415 0.543597 0.064 Uiso 1 1 calc R U . . .
H8B H 0.731274 0.155337 0.625117 0.064 Uiso 1 1 calc R U . . .
H8C H 0.710524 0.216034 0.581446 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7835(3) 0.1304(4) 0.4587(5) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.757772 0.114177 0.463937 0.057 Uiso 1 1 calc R U . . .
H9B H 0.787412 0.147491 0.410993 0.057 Uiso 1 1 calc R U . . .
H9C H 0.800465 0.090860 0.468293 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8590(2) 0.2161(4) 0.4731(4) 0.0323(17) Uani 1 1 d . . . . .
H10A H 0.853744 0.180771 0.436801 0.048 Uiso 1 1 calc R U . . .
H10B H 0.866073 0.261221 0.451239 0.048 Uiso 1 1 calc R U . . .
H10C H 0.879460 0.199100 0.502475 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8653(3) 0.4144(6) 0.2911(6) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.8395(3) 0.4649(5) 0.2647(5) 0.044(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 Se0C 2.3602(10) . ?
Se01 Ti1 2.6667(13) . ?
Se01 Ti5 2.6679(14) . ?
Se1 Se2 2.3540(10) . ?
Se1 Ti1 2.5161(14) . ?
Se4 Se5 2.3770(10) . ?
Se4 Ti5 2.6106(14) . ?
Se4 Ti1 2.7044(15) . ?
Se5 Ti5 2.6096(14) . ?
Se5 Ti4 2.7114(14) . ?
Se6 Se7 2.3711(11) . ?
Se6 Ti5 2.5951(14) . ?
Se6 Ti2 2.7539(15) . ?
Se7 Ti5 2.5984(14) . ?
Se7 Ti3 2.7209(14) . ?
Se8 Se10 2.3585(10) . ?
Se8 Ti3 2.6609(14) . ?
Se8 Ti5 2.6952(14) . ?
Se9 Se11 2.3623(10) . ?
Se9 Ti4 2.6507(14) . ?
Se9 Ti5 2.6774(14) . ?
Se10 Ti4 2.5193(14) . ?
Se11 Ti3 2.4818(14) . ?
Ti1 O2 1.845(5) . ?
Ti1 C1 2.344(7) . ?
Ti1 C5 2.342(7) . ?
Ti1 C4 2.385(7) . ?
Ti1 C2 2.401(7) . ?
Ti1 C3 2.444(8) . ?
Ti1 Se2 3.1043(14) . ?
Ti1 Ti2 3.1372(17) . ?
Se0C Ti2 2.4996(15) . ?
Se2 Ti2 2.6485(15) . ?
Se2 Ti5 2.6698(14) . ?
Ti2 O2 1.832(5) . ?
Ti2 C14 2.350(8) . ?
Ti2 C15 2.357(8) . ?
Ti2 C11 2.399(9) . ?
Ti2 C12 2.425(8) . ?
Ti2 C13 2.425(8) . ?
Ti3 O1 1.846(5) . ?
Ti3 C23 2.343(8) . ?
Ti3 C24 2.353(7) . ?
Ti3 C25 2.392(7) . ?
Ti3 C22 2.410(7) . ?
Ti3 C21 2.451(7) . ?
Ti3 Ti4 3.1480(17) . ?
Ti4 O1 1.842(5) . ?
Ti4 C31 2.331(7) . ?
Ti4 C35 2.351(8) . ?
Ti4 C32 2.396(8) . ?
Ti4 C34 2.406(8) . ?
Ti4 C33 2.446(9) . ?
C1 C5 1.415(10) . ?
C1 C2 1.441(11) . ?
C1 C6 1.515(10) . ?
C2 C3 1.404(11) . ?
C2 C7 1.500(11) . ?
C13 C12 1.400(14) . ?
C13 C14 1.422(12) . ?
C13 C18 1.517(14) . ?
C14 C15 1.400(14) . ?
C14 C19 1.511(14) . ?
C15 C11 1.446(15) . ?
C15 C20 1.526(13) . ?
C16 C11 1.468(15) . ?
C17 C12 1.518(14) . ?
C21 C22 1.396(11) . ?
C21 C25 1.426(10) . ?
C21 C26 1.503(11) . ?
C22 C23 1.467(11) . ?
C22 C27 1.492(11) . ?
C23 C24 1.403(11) . ?
C23 C28 1.501(11) . ?
C24 C25 1.436(11) . ?
C24 C29 1.480(11) . ?
C25 C30 1.482(11) . ?
C31 C32 1.422(13) . ?
C31 C35 1.401(13) . ?
C31 C36 1.493(12) . ?
C32 C33 1.391(13) . ?
C32 C37 1.525(14) . ?
C33 C34 1.409(15) . ?
C33 C38 1.525(14) . ?
C34 C35 1.408(13) . ?
C34 C39 1.509(13) . ?
C35 C40 1.504(13) . ?
C3 C4 1.428(11) . ?
C3 C8 1.493(11) . ?
C4 C5 1.420(11) . ?
C4 C9 1.503(10) . ?
C5 C10 1.502(11) . ?
C11 C12 1.422(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se0C Se01 Ti1 103.86(4) . . ?
Se0C Se01 Ti5 113.57(4) . . ?
Ti1 Se01 Ti5 85.56(4) . . ?
Se2 Se1 Ti1 79.12(4) . . ?
Se5 Se4 Ti5 62.89(4) . . ?
Se5 Se4 Ti1 113.69(4) . . ?
Ti5 Se4 Ti1 85.93(4) . . ?
Se4 Se5 Ti5 62.93(4) . . ?
Se4 Se5 Ti4 110.93(4) . . ?
Ti5 Se5 Ti4 85.72(4) . . ?
Se7 Se6 Ti5 62.91(4) . . ?
Se7 Se6 Ti2 113.31(4) . . ?
Ti5 Se6 Ti2 86.12(4) . . ?
Se6 Se7 Ti5 62.76(4) . . ?
Se6 Se7 Ti3 115.68(4) . . ?
Ti5 Se7 Ti3 86.63(4) . . ?
Se10 Se8 Ti3 105.06(4) . . ?
Se10 Se8 Ti5 111.90(4) . . ?
Ti3 Se8 Ti5 85.92(4) . . ?
Se11 Se9 Ti4 103.27(4) . . ?
Se11 Se9 Ti5 113.73(4) . . ?
Ti4 Se9 Ti5 85.60(4) . . ?
Se8 Se10 Ti4 79.90(4) . . ?
Se9 Se11 Ti3 80.71(4) . . ?
O2 Ti1 C1 91.0(2) . . ?
O2 Ti1 C5 82.5(2) . . ?
C1 Ti1 C5 35.1(2) . . ?
O2 Ti1 C4 110.2(2) . . ?
C1 Ti1 C4 57.9(2) . . ?
C5 Ti1 C4 34.9(3) . . ?
O2 Ti1 C2 125.5(2) . . ?
C1 Ti1 C2 35.3(3) . . ?
C5 Ti1 C2 58.4(3) . . ?
C4 Ti1 C2 57.4(3) . . ?
O2 Ti1 C3 140.0(2) . . ?
C1 Ti1 C3 57.2(2) . . ?
C5 Ti1 C3 57.5(3) . . ?
C4 Ti1 C3 34.4(3) . . ?
C2 Ti1 C3 33.7(3) . . ?
O2 Ti1 Se1 91.78(15) . . ?
C1 Ti1 Se1 92.12(17) . . ?
C5 Ti1 Se1 126.27(19) . . ?
C4 Ti1 Se1 141.79(18) . . ?
C2 Ti1 Se1 84.40(18) . . ?
C3 Ti1 Se1 111.06(19) . . ?
O2 Ti1 Se01 86.22(15) . . ?
C1 Ti1 Se01 137.64(18) . . ?
C5 Ti1 Se01 102.83(18) . . ?
C4 Ti1 Se01 83.59(17) . . ?
C2 Ti1 Se01 135.00(19) . . ?
C3 Ti1 Se01 101.34(19) . . ?
Se1 Ti1 Se01 130.18(5) . . ?
O2 Ti1 Se4 139.13(15) . . ?
C1 Ti1 Se4 125.97(19) . . ?
C5 Ti1 Se4 137.38(19) . . ?
C4 Ti1 Se4 104.9(2) . . ?
C2 Ti1 Se4 90.90(19) . . ?
C3 Ti1 Se4 80.38(18) . . ?
Se1 Ti1 Se4 72.15(4) . . ?
Se01 Ti1 Se4 77.41(4) . . ?
O2 Ti1 Se2 71.77(15) . . ?
C1 Ti1 Se2 134.09(18) . . ?
C5 Ti1 Se2 152.75(19) . . ?
C4 Ti1 Se2 167.96(18) . . ?
C2 Ti1 Se2 131.84(19) . . ?
C3 Ti1 Se2 147.41(19) . . ?
Se1 Ti1 Se2 48.13(3) . . ?
Se01 Ti1 Se2 84.70(4) . . ?
Se4 Ti1 Se2 69.64(3) . . ?
O2 Ti1 Ti2 31.30(15) . . ?
C1 Ti1 Ti2 122.23(19) . . ?
C5 Ti1 Ti2 109.05(19) . . ?
C4 Ti1 Ti2 125.75(19) . . ?
C2 Ti1 Ti2 155.9(2) . . ?
C3 Ti1 Ti2 159.64(19) . . ?
Se1 Ti1 Ti2 89.17(5) . . ?
Se01 Ti1 Ti2 64.86(4) . . ?
Se4 Ti1 Ti2 109.20(5) . . ?
Se2 Ti1 Ti2 50.21(3) . . ?
Se01 Se0C Ti2 80.37(4) . . ?
Se1 Se2 Ti2 105.77(4) . . ?
Se1 Se2 Ti5 112.51(4) . . ?
Ti2 Se2 Ti5 86.79(4) . . ?
Se1 Se2 Ti1 52.75(3) . . ?
Ti2 Se2 Ti1 65.54(4) . . ?
Ti5 Se2 Ti1 77.33(4) . . ?
Se6 Ti5 Se7 54.33(3) . . ?
Se6 Ti5 Se5 138.86(6) . . ?
Se7 Ti5 Se5 145.91(6) . . ?
Se6 Ti5 Se4 146.27(6) . . ?
Se7 Ti5 Se4 139.07(6) . . ?
Se5 Ti5 Se4 54.17(3) . . ?
Se6 Ti5 Se01 78.04(4) . . ?
Se7 Ti5 Se01 132.14(5) . . ?
Se5 Ti5 Se01 74.21(4) . . ?
Se4 Ti5 Se01 79.03(4) . . ?
Se6 Ti5 Se2 78.97(4) . . ?
Se7 Ti5 Se2 74.33(4) . . ?
Se5 Ti5 Se2 132.18(5) . . ?
Se4 Ti5 Se2 78.27(4) . . ?
Se01 Ti5 Se2 93.92(4) . . ?
Se6 Ti5 Se9 132.57(5) . . ?
Se7 Ti5 Se9 78.32(4) . . ?
Se5 Ti5 Se9 79.61(4) . . ?
Se4 Ti5 Se9 72.81(4) . . ?
Se01 Ti5 Se9 149.37(5) . . ?
Se2 Ti5 Se9 91.97(4) . . ?
Se6 Ti5 Se8 75.22(4) . . ?
Se7 Ti5 Se8 78.15(4) . . ?
Se5 Ti5 Se8 77.90(4) . . ?
Se4 Ti5 Se8 131.60(5) . . ?
Se01 Ti5 Se8 95.60(4) . . ?
Se2 Ti5 Se8 149.91(5) . . ?
Se9 Ti5 Se8 94.18(4) . . ?
O2 Ti2 C14 94.0(3) . . ?
O2 Ti2 C15 83.0(3) . . ?
C14 Ti2 C15 34.6(3) . . ?
O2 Ti2 C11 108.8(3) . . ?
C14 Ti2 C11 58.0(4) . . ?
C15 Ti2 C11 35.4(4) . . ?
O2 Ti2 C12 140.2(3) . . ?
C14 Ti2 C12 57.2(3) . . ?
C15 Ti2 C12 57.6(3) . . ?
C11 Ti2 C12 34.3(3) . . ?
O2 Ti2 C13 128.3(3) . . ?
C14 Ti2 C13 34.6(3) . . ?
C15 Ti2 C13 57.1(3) . . ?
C11 Ti2 C13 56.7(3) . . ?
C12 Ti2 C13 33.5(3) . . ?
O2 Ti2 Se0C 92.71(16) . . ?
C14 Ti2 Se0C 140.7(2) . . ?
C15 Ti2 Se0C 108.6(3) . . ?
C11 Ti2 Se0C 83.3(3) . . ?
C12 Ti2 Se0C 95.0(3) . . ?
C13 Ti2 Se0C 128.2(2) . . ?
O2 Ti2 Se2 84.60(16) . . ?
C14 Ti2 Se2 89.1(2) . . ?
C15 Ti2 Se2 120.4(3) . . ?
C11 Ti2 Se2 144.5(3) . . ?
C12 Ti2 Se2 118.2(3) . . ?
C13 Ti2 Se2 88.9(2) . . ?
Se0C Ti2 Se2 130.04(6) . . ?
O2 Ti2 Se6 138.14(17) . . ?
C14 Ti2 Se6 122.3(2) . . ?
C15 Ti2 Se6 138.7(2) . . ?
C11 Ti2 Se6 108.2(3) . . ?
C12 Ti2 Se6 81.2(2) . . ?
C13 Ti2 Se6 88.7(2) . . ?
Se0C Ti2 Se6 72.82(4) . . ?
Se2 Ti2 Se6 76.58(4) . . ?
O2 Ti2 Ti1 31.55(16) . . ?
C14 Ti2 Ti1 115.7(2) . . ?
C15 Ti2 Ti1 113.9(2) . . ?
C11 Ti2 Ti1 139.1(3) . . ?
C12 Ti2 Ti1 171.4(2) . . ?
C13 Ti2 Ti1 143.1(2) . . ?
Se0C Ti2 Ti1 88.56(5) . . ?
Se2 Ti2 Ti1 64.25(4) . . ?
Se6 Ti2 Ti1 107.37(5) . . ?
O1 Ti3 C23 92.0(2) . . ?
O1 Ti3 C24 84.6(2) . . ?
C23 Ti3 C24 34.8(3) . . ?
O1 Ti3 C25 112.5(2) . . ?
C23 Ti3 C25 58.0(3) . . ?
C24 Ti3 C25 35.2(3) . . ?
O1 Ti3 C22 126.8(2) . . ?
C23 Ti3 C22 35.9(3) . . ?
C24 Ti3 C22 58.5(3) . . ?
C25 Ti3 C22 57.5(3) . . ?
O1 Ti3 C21 141.9(2) . . ?
C23 Ti3 C21 57.1(2) . . ?
C24 Ti3 C21 57.3(3) . . ?
C25 Ti3 C21 34.2(2) . . ?
C22 Ti3 C21 33.4(3) . . ?
O1 Ti3 Se11 91.71(15) . . ?
C23 Ti3 Se11 136.6(2) . . ?
C24 Ti3 Se11 102.8(2) . . ?
C25 Ti3 Se11 80.81(18) . . ?
C22 Ti3 Se11 130.31(19) . . ?
C21 Ti3 Se11 96.97(18) . . ?
O1 Ti3 Se8 84.48(16) . . ?
C23 Ti3 Se8 92.3(2) . . ?
C24 Ti3 Se8 125.1(2) . . ?
C25 Ti3 Se8 144.77(19) . . ?
C22 Ti3 Se8 87.45(18) . . ?
C21 Ti3 Se8 115.45(18) . . ?
Se11 Ti3 Se8 131.16(5) . . ?
O1 Ti3 Se7 138.22(15) . . ?
C23 Ti3 Se7 125.3(2) . . ?
C24 Ti3 Se7 136.5(2) . . ?
C25 Ti3 Se7 104.03(19) . . ?
C22 Ti3 Se7 89.60(19) . . ?
C21 Ti3 Se7 79.63(17) . . ?
Se11 Ti3 Se7 74.46(4) . . ?
Se8 Ti3 Se7 76.64(4) . . ?
O1 Ti3 Ti4 31.36(15) . . ?
C23 Ti3 Ti4 115.41(19) . . ?
C24 Ti3 Ti4 115.8(2) . . ?
C25 Ti3 Ti4 142.08(19) . . ?
C22 Ti3 Ti4 141.61(19) . . ?
C21 Ti3 Ti4 172.30(17) . . ?
Se11 Ti3 Ti4 87.85(5) . . ?
Se8 Ti3 Ti4 64.68(4) . . ?
Se7 Ti3 Ti4 107.53(5) . . ?
O1 Ti4 C31 90.1(3) . . ?
O1 Ti4 C35 84.7(3) . . ?
C31 Ti4 C35 34.8(3) . . ?
O1 Ti4 C32 123.7(3) . . ?
C31 Ti4 C32 35.0(3) . . ?
C35 Ti4 C32 57.4(3) . . ?
O1 Ti4 C34 113.5(3) . . ?
C31 Ti4 C34 57.1(3) . . ?
C35 Ti4 C34 34.4(3) . . ?
C32 Ti4 C34 56.2(3) . . ?
O1 Ti4 C33 141.5(3) . . ?
C31 Ti4 C33 57.0(3) . . ?
C35 Ti4 C33 56.9(3) . . ?
C32 Ti4 C33 33.4(3) . . ?
C34 Ti4 C33 33.8(3) . . ?
O1 Ti4 Se10 90.93(15) . . ?
C31 Ti4 Se10 94.1(2) . . ?
C35 Ti4 Se10 128.5(2) . . ?
C32 Ti4 Se10 84.5(2) . . ?
C34 Ti4 Se10 140.3(3) . . ?
C33 Ti4 Se10 109.2(3) . . ?
O1 Ti4 Se9 86.35(15) . . ?
C31 Ti4 Se9 135.1(2) . . ?
C35 Ti4 Se9 100.3(2) . . ?
C32 Ti4 Se9 135.9(2) . . ?
C34 Ti4 Se9 83.7(2) . . ?
C33 Ti4 Se9 102.8(3) . . ?
Se10 Ti4 Se9 130.64(6) . . ?
O1 Ti4 Se5 138.58(16) . . ?
C31 Ti4 Se5 127.5(2) . . ?
C35 Ti4 Se5 135.6(2) . . ?
C32 Ti4 Se5 92.6(2) . . ?
C34 Ti4 Se5 102.8(3) . . ?
C33 Ti4 Se5 79.8(2) . . ?
Se10 Ti4 Se5 71.79(4) . . ?
Se9 Ti4 Se5 78.28(4) . . ?
O1 Ti4 Ti3 31.44(15) . . ?
C31 Ti4 Ti3 121.5(2) . . ?
C35 Ti4 Ti3 110.4(2) . . ?
C32 Ti4 Ti3 154.3(2) . . ?
C34 Ti4 Ti3 128.5(3) . . ?
C33 Ti4 Ti3 162.0(3) . . ?
Se10 Ti4 Ti3 88.73(5) . . ?
Se9 Ti4 Ti3 64.86(4) . . ?
Se5 Ti4 Ti3 108.79(5) . . ?
Ti4 O1 Ti3 117.2(3) . . ?
Ti2 O2 Ti1 117.1(3) . . ?
C5 C1 C2 108.3(6) . . ?
C5 C1 C6 124.8(7) . . ?
C2 C1 C6 126.9(7) . . ?
C5 C1 Ti1 72.3(4) . . ?
C2 C1 Ti1 74.5(4) . . ?
C6 C1 Ti1 120.2(5) . . ?
C3 C2 C1 107.4(7) . . ?
C3 C2 C7 126.6(8) . . ?
C1 C2 C7 125.6(7) . . ?
C3 C2 Ti1 74.8(4) . . ?
C1 C2 Ti1 70.2(4) . . ?
C7 C2 Ti1 126.1(5) . . ?
C12 C13 C14 108.4(8) . . ?
C12 C13 C18 125.2(10) . . ?
C14 C13 C18 126.4(10) . . ?
C12 C13 Ti2 73.2(5) . . ?
C14 C13 Ti2 69.8(5) . . ?
C18 C13 Ti2 122.6(6) . . ?
C15 C14 C13 108.3(8) . . ?
C15 C14 C19 123.6(10) . . ?
C13 C14 C19 128.0(10) . . ?
C15 C14 Ti2 73.0(5) . . ?
C13 C14 Ti2 75.6(5) . . ?
C19 C14 Ti2 120.9(6) . . ?
C14 C15 C11 107.9(8) . . ?
C14 C15 C20 124.2(11) . . ?
C11 C15 C20 127.8(12) . . ?
C14 C15 Ti2 72.4(5) . . ?
C11 C15 Ti2 73.9(5) . . ?
C20 C15 Ti2 121.9(6) . . ?
C22 C21 C25 109.8(7) . . ?
C22 C21 C26 125.7(7) . . ?
C25 C21 C26 124.4(7) . . ?
C22 C21 Ti3 71.7(4) . . ?
C25 C21 Ti3 70.6(4) . . ?
C26 C21 Ti3 126.9(5) . . ?
C21 C22 C23 106.4(6) . . ?
C21 C22 C27 126.7(7) . . ?
C23 C22 C27 126.6(7) . . ?
C21 C22 Ti3 74.9(4) . . ?
C23 C22 Ti3 69.6(4) . . ?
C27 C22 Ti3 125.0(5) . . ?
C24 C23 C22 108.4(7) . . ?
C24 C23 C28 126.3(8) . . ?
C22 C23 C28 125.2(8) . . ?
C24 C23 Ti3 73.0(4) . . ?
C22 C23 Ti3 74.5(4) . . ?
C28 C23 Ti3 119.9(5) . . ?
C23 C24 C25 108.0(7) . . ?
C23 C24 C29 126.8(8) . . ?
C25 C24 C29 125.2(8) . . ?
C23 C24 Ti3 72.2(4) . . ?
C25 C24 Ti3 73.9(4) . . ?
C29 C24 Ti3 121.3(5) . . ?
C24 C25 C21 107.3(7) . . ?
C24 C25 C30 126.7(7) . . ?
C21 C25 C30 124.9(7) . . ?
C24 C25 Ti3 70.9(4) . . ?
C21 C25 Ti3 75.1(4) . . ?
C30 C25 Ti3 128.9(5) . . ?
C32 C31 C35 107.8(8) . . ?
C32 C31 C36 126.2(10) . . ?
C35 C31 C36 126.0(10) . . ?
C32 C31 Ti4 75.0(5) . . ?
C35 C31 Ti4 73.4(5) . . ?
C36 C31 Ti4 119.2(6) . . ?
C33 C32 C31 108.3(8) . . ?
C33 C32 C37 126.1(11) . . ?
C31 C32 C37 125.3(10) . . ?
C33 C32 Ti4 75.3(5) . . ?
C31 C32 Ti4 70.0(5) . . ?
C37 C32 Ti4 124.4(7) . . ?
C32 C33 C34 107.7(8) . . ?
C32 C33 C38 125.1(11) . . ?
C34 C33 C38 126.5(11) . . ?
C32 C33 Ti4 71.4(5) . . ?
C34 C33 Ti4 71.6(5) . . ?
C38 C33 Ti4 129.9(7) . . ?
C35 C34 C33 108.6(8) . . ?
C35 C34 C39 126.8(11) . . ?
C33 C34 C39 124.0(11) . . ?
C35 C34 Ti4 70.7(5) . . ?
C33 C34 Ti4 74.7(5) . . ?
C39 C34 Ti4 127.0(7) . . ?
C34 C35 C31 107.5(8) . . ?
C34 C35 C40 126.1(10) . . ?
C31 C35 C40 126.3(10) . . ?
C34 C35 Ti4 74.9(5) . . ?
C31 C35 Ti4 71.8(4) . . ?
C40 C35 Ti4 118.5(6) . . ?
C2 C3 C4 108.6(7) . . ?
C2 C3 C8 126.2(8) . . ?
C4 C3 C8 124.8(7) . . ?
C2 C3 Ti1 71.5(4) . . ?
C4 C3 Ti1 70.6(4) . . ?
C8 C3 Ti1 129.8(5) . . ?
C5 C4 C3 108.0(6) . . ?
C5 C4 C9 125.9(7) . . ?
C3 C4 C9 125.7(7) . . ?
C5 C4 Ti1 70.9(4) . . ?
C3 C4 Ti1 75.1(4) . . ?
C9 C4 Ti1 125.6(5) . . ?
C1 C5 C4 107.7(7) . . ?
C1 C5 C10 126.9(7) . . ?
C4 C5 C10 125.4(7) . . ?
C1 C5 Ti1 72.5(4) . . ?
C4 C5 Ti1 74.2(4) . . ?
C10 C5 Ti1 120.7(5) . . ?
C12 C11 C15 106.8(9) . . ?
C12 C11 C16 128.7(12) . . ?
C15 C11 C16 124.3(11) . . ?
C12 C11 Ti2 73.9(5) . . ?
C15 C11 Ti2 70.7(5) . . ?
C16 C11 Ti2 124.8(7) . . ?
C11 C12 C13 108.6(9) . . ?
C11 C12 C17 125.1(11) . . ?
C13 C12 C17 125.8(11) . . ?
C11 C12 Ti2 71.8(5) . . ?
C13 C12 Ti2 73.2(5) . . ?
C17 C12 Ti2 127.7(7) . . ?

_refine_diff_density_max         1.251
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.156


